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/klopp-4ad26509/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/klopp-4ad26509/inputs/seq.fa: 1 curr_seq: _gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.(((.((((..((.....((((...))))...))..)))).))))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 14, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 9, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 5, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 4, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/klopp-4ad26509/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/klopp-4ad26509/inputs/seq.fa: 1 curr_seq: _gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.(((.((((..((.....((((...))))...))..)))).))))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 14, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 9, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 5, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 4, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/klopp-4ad26509/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/klopp-4ad26509/inputs/seq.fa: 1 curr_seq: _gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.(((.((((..((.....((((...))))...))..)))).))))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 14, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 9, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 5, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 4, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/klopp-4ad26509/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/klopp-4ad26509/inputs/seq.fa: 1 curr_seq: _gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.(((.((((..((.....((((...))))...))..)))).))))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 14, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 9, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 5, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 4, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/klopp-4ad26509/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/klopp-4ad26509/inputs/seq.fa: 1 curr_seq: _gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.(((.((((..((.....((((...))))...))..)))).))))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 14, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 9, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 5, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 4, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/klopp-4ad26509/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/klopp-4ad26509/inputs/seq.fa: 1 curr_seq: _gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.(((.((((..((.....((((...))))...))..)))).))))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 14, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 9, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 5, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 4, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/klopp-4ad26509/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/klopp-4ad26509/inputs/seq.fa: 1 curr_seq: _gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.(((.((((..((.....((((...))))...))..)))).))))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 14, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 9, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 5, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 4, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/klopp-4ad26509/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/klopp-4ad26509/inputs/seq.fa: 1 curr_seq: _gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.(((.((((..((.....((((...))))...))..)))).))))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 14, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 9, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 5, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 4, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/klopp-4ad26509/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/klopp-4ad26509/inputs/seq.fa: 1 curr_seq: _gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.(((.((((..((.....((((...))))...))..)))).))))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 14, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 9, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 5, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 4, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/klopp-4ad26509/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/klopp-4ad26509/inputs/seq.fa: 1 curr_seq: _gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gccaucuaggcguacguucaugcggggucugucgucggucgcugggaggc 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.(((.((((..((.....((((...))))...))..)))).))))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 14, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 9, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 5, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 4, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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: 422.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 422.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.980397 (E_RNA) where: Base-Base interactions energy: -3.035 where: short stacking energy: -3.035 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 620.929 (S_DIST_RNA) chem. 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: 422.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 422.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.980397 (E_RNA) where: Base-Base interactions energy: -3.035 where: short stacking energy: -3.035 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 620.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 422.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 422.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.980397 (E_RNA) where: Base-Base interactions energy: -3.035 where: short stacking energy: -3.035 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 620.929 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 422.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 422.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.980397 (E_RNA) where: Base-Base interactions energy: -3.035 where: short stacking energy: -3.035 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 620.929 (S_DIST_RNA) chem. 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: 422.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 422.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.980397 (E_RNA) where: Base-Base interactions energy: -3.035 where: short stacking energy: -3.035 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 620.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 422.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 422.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.980397 (E_RNA) where: Base-Base interactions energy: -3.035 where: short stacking energy: -3.035 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 620.929 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 422.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 422.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.980397 (E_RNA) where: Base-Base interactions energy: -3.035 where: short stacking energy: -3.035 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 620.929 (S_DIST_RNA) chem. 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: 422.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 422.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.980397 (E_RNA) where: Base-Base interactions energy: -3.035 where: short stacking energy: -3.035 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 620.929 (S_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: 422.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 422.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.980397 (E_RNA) where: Base-Base interactions energy: -3.035 where: short stacking energy: -3.035 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 620.929 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 422.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 422.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.980397 (E_RNA) where: Base-Base interactions energy: -3.035 where: short stacking energy: -3.035 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 620.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -484.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.682867 (E_RNA) where: Base-Base interactions energy: -328.167 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.495 local terms energy: -161.021220 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -409.426748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.426748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.313845 (E_RNA) where: Base-Base interactions energy: -267.936 where: short stacking energy: -127.488 Base-Backbone interact. energy: -1.075 local terms energy: -148.302621 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 7.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -400.158291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.158291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.165303 (E_RNA) where: Base-Base interactions energy: -266.901 where: short stacking energy: -116.115 Base-Backbone interact. energy: -0.605 local terms energy: -137.658624 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -21.479 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -364.908790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.908790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.018929 (E_RNA) where: Base-Base interactions energy: -245.822 where: short stacking energy: -131.956 Base-Backbone interact. energy: -1.241 local terms energy: -127.956110 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -22.619 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -333.241196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.241196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.841456 (E_RNA) where: Base-Base interactions energy: -237.975 where: short stacking energy: -114.411 Base-Backbone interact. energy: -1.258 local terms energy: -104.608187 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 10.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -394.506078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.506078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.663994 (E_RNA) where: Base-Base interactions energy: -280.643 where: short stacking energy: -112.219 Base-Backbone interact. energy: -1.098 local terms energy: -117.922908 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -390.364504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.364504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.152219 (E_RNA) where: Base-Base interactions energy: -282.491 where: short stacking energy: -105.931 Base-Backbone interact. energy: -2.091 local terms energy: -107.569625 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -9.441 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -400.216033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.216033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.899212 (E_RNA) where: Base-Base interactions energy: -272.360 where: short stacking energy: -118.676 Base-Backbone interact. energy: 0.126 local terms energy: -132.665328 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -274.512165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.512165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.124360 (E_RNA) where: Base-Base interactions energy: -174.439 where: short stacking energy: -92.475 Base-Backbone interact. energy: -0.230 local terms energy: -109.455654 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -336.912033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.912033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.922381 (E_RNA) where: Base-Base interactions energy: -246.325 where: short stacking energy: -101.264 Base-Backbone interact. energy: -0.226 local terms energy: -102.371763 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 12.010 (S_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: -488.395949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.395949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.981279 (E_RNA) where: Base-Base interactions energy: -340.784 where: short stacking energy: -141.978 Base-Backbone interact. energy: -1.163 local terms energy: -150.034552 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -464.907956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.907956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.863231 (E_RNA) where: Base-Base interactions energy: -334.675 where: short stacking energy: -126.865 Base-Backbone interact. energy: -2.362 local terms energy: -129.826276 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -434.808488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.808488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.084339 (E_RNA) where: Base-Base interactions energy: -297.595 where: short stacking energy: -130.613 Base-Backbone interact. energy: -1.867 local terms energy: -144.622230 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 9.276 (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: 3 Temperature: 1.050000 Total energy: -432.745133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.745133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.073331 (E_RNA) where: Base-Base interactions energy: -308.705 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.433 local terms energy: -131.935514 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -32.883 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -388.521818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.521818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.003786 (E_RNA) where: Base-Base interactions energy: -254.936 where: short stacking energy: -103.397 Base-Backbone interact. energy: -2.178 local terms energy: -139.889993 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -23.659 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -423.374771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.374771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.104392 (E_RNA) where: Base-Base interactions energy: -303.739 where: short stacking energy: -121.742 Base-Backbone interact. energy: -0.927 local terms energy: -127.438170 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -20.735 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -401.547237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.547237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.032411 (E_RNA) where: Base-Base interactions energy: -285.320 where: short stacking energy: -114.138 Base-Backbone interact. energy: 0.511 local terms energy: -122.223183 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -23.468 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -438.252284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.252284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.375549 (E_RNA) where: Base-Base interactions energy: -294.208 where: short stacking energy: -125.875 Base-Backbone interact. energy: -0.280 local terms energy: -150.886943 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -332.459590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.459590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.751367 (E_RNA) where: Base-Base interactions energy: -229.017 where: short stacking energy: -111.991 Base-Backbone interact. energy: 2.042 local terms energy: -114.776137 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 9.292 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -285.534776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.534776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.227797 (E_RNA) where: Base-Base interactions energy: -214.268 where: short stacking energy: -97.965 Base-Backbone interact. energy: 5.144 local terms energy: -101.103529 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 24.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -533.275945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.275945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.147884 (E_RNA) where: Base-Base interactions energy: -373.541 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.627 local terms energy: -160.980146 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -486.056809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.056809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.157315 (E_RNA) where: Base-Base interactions energy: -338.697 where: short stacking energy: -129.652 Base-Backbone interact. energy: -1.676 local terms energy: -147.784562 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -490.806615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.806615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.663801 (E_RNA) where: Base-Base interactions energy: -332.158 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.238 local terms energy: -162.268204 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -425.326867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.326867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.958552 (E_RNA) where: Base-Base interactions energy: -295.343 where: short stacking energy: -134.195 Base-Backbone interact. energy: 0.313 local terms energy: -141.928347 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 11.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -426.464267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.464267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.025138 (E_RNA) where: Base-Base interactions energy: -296.544 where: short stacking energy: -140.018 Base-Backbone interact. energy: -0.113 local terms energy: -135.368631 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -420.447032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.447032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.321238 (E_RNA) where: Base-Base interactions energy: -305.753 where: short stacking energy: -119.978 Base-Backbone interact. energy: 2.114 local terms energy: -119.682345 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -505.875646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.875646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.610640 (E_RNA) where: Base-Base interactions energy: -367.073 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.088 local terms energy: -140.448855 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -402.086388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.086388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.077144 (E_RNA) where: Base-Base interactions energy: -295.655 where: short stacking energy: -119.800 Base-Backbone interact. energy: -0.146 local terms energy: -110.276415 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 3.991 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -386.301279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.301279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.530819 (E_RNA) where: Base-Base interactions energy: -261.651 where: short stacking energy: -104.415 Base-Backbone interact. energy: -2.215 local terms energy: -132.665067 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 10.230 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -319.340621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.340621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.063255 (E_RNA) where: Base-Base interactions energy: -217.124 where: short stacking energy: -89.964 Base-Backbone interact. energy: -2.458 local terms energy: -108.481150 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -17.960 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -545.474325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.474325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.203282 (E_RNA) where: Base-Base interactions energy: -392.079 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.721 local terms energy: -155.403621 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -541.444004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.444004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.496740 (E_RNA) where: Base-Base interactions energy: -384.183 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.972 local terms energy: -158.341699 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -484.784252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.784252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.786040 (E_RNA) where: Base-Base interactions energy: -334.974 where: short stacking energy: -128.691 Base-Backbone interact. energy: -0.670 local terms energy: -150.141763 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -476.736267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.736267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.364749 (E_RNA) where: Base-Base interactions energy: -338.233 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.287 local terms energy: -145.844384 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -38.989 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: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -426.086402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.086402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.223604 (E_RNA) where: Base-Base interactions energy: -292.883 where: short stacking energy: -112.377 Base-Backbone interact. energy: -1.336 local terms energy: -136.004440 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -510.302829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.302829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.119199 (E_RNA) where: Base-Base interactions energy: -367.648 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.616 local terms energy: -144.855521 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -41.954 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -456.470495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.470495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.478065 (E_RNA) where: Base-Base interactions energy: -327.896 where: short stacking energy: -139.755 Base-Backbone interact. energy: -0.810 local terms energy: -130.772006 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -466.985567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.985567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.802252 (E_RNA) where: Base-Base interactions energy: -330.423 where: short stacking energy: -141.155 Base-Backbone interact. energy: -1.278 local terms energy: -138.101693 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -402.945600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.945600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.909566 (E_RNA) where: Base-Base interactions energy: -286.207 where: short stacking energy: -105.956 Base-Backbone interact. energy: -0.415 local terms energy: -121.287651 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -25.134 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -379.249692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.249692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.759224 (E_RNA) where: Base-Base interactions energy: -286.718 where: short stacking energy: -112.587 Base-Backbone interact. energy: -0.690 local terms energy: -98.351066 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -18.124 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -561.521134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.521134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.672278 (E_RNA) where: Base-Base interactions energy: -394.991 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.532 local terms energy: -168.149009 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -543.412380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.412380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625713 (E_RNA) where: Base-Base interactions energy: -377.556 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.414 local terms energy: -166.655810 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -43.729 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: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -518.849403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.849403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.849047 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.966 local terms energy: -163.471067 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -518.293728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.293728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.842840 (E_RNA) where: Base-Base interactions energy: -371.022 where: short stacking energy: -147.776 Base-Backbone interact. energy: -1.056 local terms energy: -146.764714 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -541.822471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.822471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.520636 (E_RNA) where: Base-Base interactions energy: -390.530 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.667 local terms energy: -153.323287 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -411.933370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.933370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.241079 (E_RNA) where: Base-Base interactions energy: -287.530 where: short stacking energy: -127.369 Base-Backbone interact. energy: 0.262 local terms energy: -126.973434 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -24.722 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -466.390559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.390559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.440960 (E_RNA) where: Base-Base interactions energy: -320.487 where: short stacking energy: -136.654 Base-Backbone interact. energy: 0.965 local terms energy: -148.918637 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -489.007357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.007357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.645552 (E_RNA) where: Base-Base interactions energy: -353.858 where: short stacking energy: -147.735 Base-Backbone interact. energy: -2.050 local terms energy: -133.737576 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -435.486320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.486320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.247738 (E_RNA) where: Base-Base interactions energy: -319.166 where: short stacking energy: -119.767 Base-Backbone interact. energy: -0.762 local terms energy: -117.319892 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -23.859 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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -436.786014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.786014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.669369 (E_RNA) where: Base-Base interactions energy: -302.952 where: short stacking energy: -112.301 Base-Backbone interact. energy: -0.172 local terms energy: -135.545176 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -31.463 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -570.654517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.654517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.784097 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.820 local terms energy: -172.291154 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -539.343742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.343742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.686001 (E_RNA) where: Base-Base interactions energy: -383.444 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.601 local terms energy: -157.640790 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -532.718056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.718056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.112515 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.795 local terms energy: -163.395684 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -546.205262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.205262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.834911 (E_RNA) where: Base-Base interactions energy: -387.847 where: short stacking energy: -156.504 Base-Backbone interact. energy: -1.586 local terms energy: -159.402013 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -504.573517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.573517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.158002 (E_RNA) where: Base-Base interactions energy: -349.825 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.923 local terms energy: -154.409278 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -491.758527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.758527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.107974 (E_RNA) where: Base-Base interactions energy: -341.255 where: short stacking energy: -153.418 Base-Backbone interact. energy: -1.543 local terms energy: -152.309847 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -411.572212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.572212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.431043 (E_RNA) where: Base-Base interactions energy: -283.507 where: short stacking energy: -120.044 Base-Backbone interact. energy: -0.786 local terms energy: -132.137826 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -541.022443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.022443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.331633 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.784 local terms energy: -150.270648 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -452.805365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.805365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.270829 (E_RNA) where: Base-Base interactions energy: -313.064 where: short stacking energy: -131.382 Base-Backbone interact. energy: -0.111 local terms energy: -142.096641 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 2.465 (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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -433.350177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.350177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.524750 (E_RNA) where: Base-Base interactions energy: -305.240 where: short stacking energy: -120.611 Base-Backbone interact. energy: -0.114 local terms energy: -130.170225 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 2.175 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -568.382345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.382345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.570090 (E_RNA) where: Base-Base interactions energy: -392.090 where: short stacking energy: -169.239 Base-Backbone interact. energy: -1.223 local terms energy: -176.257622 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -43.962 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -555.402033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.402033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.698013 (E_RNA) where: Base-Base interactions energy: -392.718 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.660 local terms energy: -164.320896 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -591.965865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476052 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -171.672 Base-Backbone interact. energy: 0.878 local terms energy: -179.016786 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -528.434305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.434305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.447019 (E_RNA) where: Base-Base interactions energy: -369.074 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.295 local terms energy: -169.077602 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 10.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -545.465401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.044510 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.948 local terms energy: -161.767105 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -490.721822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.721822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.741034 (E_RNA) where: Base-Base interactions energy: -344.532 where: short stacking energy: -148.667 Base-Backbone interact. energy: -0.134 local terms energy: -149.075255 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -542.520635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.520635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.876831 (E_RNA) where: Base-Base interactions energy: -381.035 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.267 local terms energy: -161.574834 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -380.738567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.738567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.978469 (E_RNA) where: Base-Base interactions energy: -269.002 where: short stacking energy: -121.920 Base-Backbone interact. energy: -1.329 local terms energy: -118.647832 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -26.653 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: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -440.073821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.073821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.501520 (E_RNA) where: Base-Base interactions energy: -307.709 where: short stacking energy: -138.456 Base-Backbone interact. energy: -0.797 local terms energy: -137.995415 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -36.549 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -458.142626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.142626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.492272 (E_RNA) where: Base-Base interactions energy: -322.260 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.825 local terms energy: -142.407488 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -581.041343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.809247 (E_RNA) where: Base-Base interactions energy: -400.787 where: short stacking energy: -168.325 Base-Backbone interact. energy: -1.482 local terms energy: -181.540190 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -611.587606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.587606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.904178 (E_RNA) where: Base-Base interactions energy: -433.909 where: short stacking energy: -185.952 Base-Backbone interact. energy: -0.650 local terms energy: -178.344833 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -52.781 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -547.735065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.735065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.780515 (E_RNA) where: Base-Base interactions energy: -379.240 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.342 local terms energy: -171.198032 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -522.090692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.090692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.670167 (E_RNA) where: Base-Base interactions energy: -372.039 where: short stacking energy: -150.093 Base-Backbone interact. energy: -0.437 local terms energy: -158.194290 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 8.579 (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: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -536.921702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.921702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.455635 (E_RNA) where: Base-Base interactions energy: -380.467 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.533 local terms energy: -156.455582 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -571.642294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.642294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.922470 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.157 local terms energy: -161.393270 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -56.357 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: 9 Temperature: 1.200000 Total energy: -504.245301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.245301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.606820 (E_RNA) where: Base-Base interactions energy: -357.276 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.454 local terms energy: -148.876506 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -457.857033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.857033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.342006 (E_RNA) where: Base-Base interactions energy: -328.731 where: short stacking energy: -131.152 Base-Backbone interact. energy: -0.614 local terms energy: -132.996537 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 4.485 (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: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -403.080459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.080459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.042811 (E_RNA) where: Base-Base interactions energy: -279.169 where: short stacking energy: -118.291 Base-Backbone interact. energy: -1.113 local terms energy: -126.761324 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -446.340713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.340713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.878169 (E_RNA) where: Base-Base interactions energy: -309.017 where: short stacking energy: -130.012 Base-Backbone interact. energy: 0.030 local terms energy: -139.891623 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 2.537 (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: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -619.771517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.771517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.052843 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -186.000 Base-Backbone interact. energy: -0.783 local terms energy: -187.659651 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -560.555250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.555250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.282746 (E_RNA) where: Base-Base interactions energy: -395.853 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.561 local terms energy: -166.868897 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -544.080666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.080666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.562686 (E_RNA) where: Base-Base interactions energy: -396.883 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.386 local terms energy: -148.293258 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -44.600 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -545.306119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.306119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.430077 (E_RNA) where: Base-Base interactions energy: -397.729 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.012 local terms energy: -157.689657 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 10.124 (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: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -601.846471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.846471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.134023 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -170.861 Base-Backbone interact. energy: 0.841 local terms energy: -174.988627 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -528.195334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.195334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.619906 (E_RNA) where: Base-Base interactions energy: -387.208 where: short stacking energy: -159.221 Base-Backbone interact. energy: 0.050 local terms energy: -141.461843 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -547.919631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.919631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.538823 (E_RNA) where: Base-Base interactions energy: -385.622 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.849 local terms energy: -164.067481 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -471.923945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.923945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.391464 (E_RNA) where: Base-Base interactions energy: -332.231 where: short stacking energy: -145.920 Base-Backbone interact. energy: 0.279 local terms energy: -146.439115 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -510.844731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.844731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.298654 (E_RNA) where: Base-Base interactions energy: -362.237 where: short stacking energy: -145.375 Base-Backbone interact. energy: -1.184 local terms energy: -148.877803 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -46.704 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: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -363.653987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.653987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.549927 (E_RNA) where: Base-Base interactions energy: -250.234 where: short stacking energy: -104.638 Base-Backbone interact. energy: -0.133 local terms energy: -119.183021 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -634.847323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.847323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.027404 (E_RNA) where: Base-Base interactions energy: -439.174 where: short stacking energy: -191.006 Base-Backbone interact. energy: -0.890 local terms energy: -195.964172 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -60.583 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -579.229888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.229888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.225633 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -166.865 Base-Backbone interact. energy: 0.581 local terms energy: -174.320988 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -547.700363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.700363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.803746 (E_RNA) where: Base-Base interactions energy: -395.631 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.116 local terms energy: -154.056652 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -607.010095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.839442 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -180.893 Base-Backbone interact. energy: 1.172 local terms energy: -176.581685 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -57.189 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: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -552.929208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.929208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.315184 (E_RNA) where: Base-Base interactions energy: -389.493 where: short stacking energy: -168.580 Base-Backbone interact. energy: -1.217 local terms energy: -169.605376 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -53.668 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: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -536.114989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.114989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.821028 (E_RNA) where: Base-Base interactions energy: -388.907 where: short stacking energy: -148.520 Base-Backbone interact. energy: 2.843 local terms energy: -152.757423 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -530.681211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.681211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.913606 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -155.168 Base-Backbone interact. energy: 0.209 local terms energy: -157.767502 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -502.982078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.982078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.886666 (E_RNA) where: Base-Base interactions energy: -353.651 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.287 local terms energy: -150.949218 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -46.718 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: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -463.955402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.955402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.811883 (E_RNA) where: Base-Base interactions energy: -337.686 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.194 local terms energy: -130.932586 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. 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: -346.416489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.416489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.353506 (E_RNA) where: Base-Base interactions energy: -245.212 where: short stacking energy: -99.622 Base-Backbone interact. energy: -0.220 local terms energy: -108.920762 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -10.557 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: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -628.247235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.247235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.259599 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -192.646 Base-Backbone interact. energy: -0.983 local terms energy: -193.322424 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -57.756 Dist. restrs. and SS energy: 3.012 (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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -594.756190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.756190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.962940 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.185 local terms energy: -163.055251 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -597.329998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.329998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.851656 (E_RNA) where: Base-Base interactions energy: -419.892 where: short stacking energy: -186.836 Base-Backbone interact. energy: -0.347 local terms energy: -177.613437 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -543.579857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.579857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.928942 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.312 local terms energy: -155.249150 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -588.568112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521171 (E_RNA) where: Base-Base interactions energy: -408.278 where: short stacking energy: -182.340 Base-Backbone interact. energy: -0.900 local terms energy: -181.343609 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -54.643 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -540.062832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.062832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.589348 (E_RNA) where: Base-Base interactions energy: -387.838 where: short stacking energy: -142.411 Base-Backbone interact. energy: -0.376 local terms energy: -155.376122 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -42.229 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: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -565.040771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.040771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416292 (E_RNA) where: Base-Base interactions energy: -389.984 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.201 local terms energy: -177.230676 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -534.363766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.363766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.489533 (E_RNA) where: Base-Base interactions energy: -387.297 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.321 local terms energy: -147.870849 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -476.308761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.308761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.976277 (E_RNA) where: Base-Base interactions energy: -343.458 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.341 local terms energy: -140.177320 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -40.234 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: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -394.535723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.535723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.405041 (E_RNA) where: Base-Base interactions energy: -265.454 where: short stacking energy: -101.852 Base-Backbone interact. energy: -0.513 local terms energy: -134.437264 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -631.024261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.024261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.740297 (E_RNA) where: Base-Base interactions energy: -450.929 where: short stacking energy: -199.377 Base-Backbone interact. energy: -0.004 local terms energy: -181.806955 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -57.785 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -604.785891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.785891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.912763 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -182.726 Base-Backbone interact. energy: -0.325 local terms energy: -182.912225 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -54.105 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -586.912315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.912315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437453 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.136 local terms energy: -160.260423 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -593.679012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.035795 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -176.731 Base-Backbone interact. energy: -0.218 local terms energy: -177.294734 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -539.493111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.493111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.713496 (E_RNA) where: Base-Base interactions energy: -377.038 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.196 local terms energy: -165.479329 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -586.618267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.618267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155574 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -179.654 Base-Backbone interact. energy: -0.381 local terms energy: -187.940611 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -57.570 Dist. restrs. and SS energy: 2.537 (S_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: -546.542383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832744 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.005 local terms energy: -162.600342 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -527.693050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.693050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.116899 (E_RNA) where: Base-Base interactions energy: -388.065 where: short stacking energy: -164.235 Base-Backbone interact. energy: 1.807 local terms energy: -141.858652 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -506.295891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.295891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.341641 (E_RNA) where: Base-Base interactions energy: -368.397 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.054 local terms energy: -138.890886 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -48.253 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: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -487.246208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.246208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.832769 (E_RNA) where: Base-Base interactions energy: -358.364 where: short stacking energy: -139.688 Base-Backbone interact. energy: -0.143 local terms energy: -130.325155 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -630.384313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.384313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.955740 (E_RNA) where: Base-Base interactions energy: -442.319 where: short stacking energy: -190.432 Base-Backbone interact. energy: -0.101 local terms energy: -189.535351 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -624.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.171106 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -181.400 Base-Backbone interact. energy: -0.413 local terms energy: -194.878294 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -603.005558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.005558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.175801 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -189.141 Base-Backbone interact. energy: -0.630 local terms energy: -170.131849 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -54.912 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -582.377347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.313935 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -179.401 Base-Backbone interact. energy: 0.280 local terms energy: -169.942399 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -593.314617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.550374 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.004 local terms energy: -184.025526 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -55.529 Dist. restrs. and SS energy: 2.236 (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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -516.364894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.364894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.032662 (E_RNA) where: Base-Base interactions energy: -360.913 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.137 local terms energy: -157.982088 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -529.951678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.951678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.044190 (E_RNA) where: Base-Base interactions energy: -383.945 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.266 local terms energy: -149.833612 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -512.651273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.651273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.218279 (E_RNA) where: Base-Base interactions energy: -359.564 where: short stacking energy: -154.170 Base-Backbone interact. energy: -1.294 local terms energy: -153.360365 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -47.276 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: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -472.922091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.922091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.939722 (E_RNA) where: Base-Base interactions energy: -343.991 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.439 local terms energy: -131.510491 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -498.340081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.340081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.426046 (E_RNA) where: Base-Base interactions energy: -364.314 where: short stacking energy: -147.005 Base-Backbone interact. energy: -0.496 local terms energy: -134.616825 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -40.959 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: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -621.148749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.148749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.551910 (E_RNA) where: Base-Base interactions energy: -438.597 where: short stacking energy: -191.794 Base-Backbone interact. energy: -0.413 local terms energy: -183.541834 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -58.374 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: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -615.509377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.509377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.378819 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -191.645 Base-Backbone interact. energy: -0.157 local terms energy: -177.385717 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 1.869 (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: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -608.170395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.170395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.519357 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -179.067 Base-Backbone interact. energy: -0.297 local terms energy: -180.545600 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -603.940198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.940198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.932026 (E_RNA) where: Base-Base interactions energy: -421.758 where: short stacking energy: -179.321 Base-Backbone interact. energy: 0.487 local terms energy: -183.661070 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -583.188931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.188931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587095 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.345 local terms energy: -167.812523 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -530.798286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.798286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.846075 (E_RNA) where: Base-Base interactions energy: -377.506 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.416 local terms energy: -155.923588 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 3.048 (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: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -500.105822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.105822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.072698 (E_RNA) where: Base-Base interactions energy: -339.866 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.084 local terms energy: -165.122780 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -497.270902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.270902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.524387 (E_RNA) where: Base-Base interactions energy: -356.910 where: short stacking energy: -143.700 Base-Backbone interact. energy: -0.710 local terms energy: -140.904564 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -486.816321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.816321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.764031 (E_RNA) where: Base-Base interactions energy: -336.704 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.291 local terms energy: -151.769493 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -40.546 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: 15 Temperature: 1.350000 Total energy: -507.393749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.393749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.884873 (E_RNA) where: Base-Base interactions energy: -350.584 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.491 local terms energy: -156.810339 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -632.831805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.831805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.620535 (E_RNA) where: Base-Base interactions energy: -445.907 where: short stacking energy: -182.899 Base-Backbone interact. energy: -0.439 local terms energy: -189.275088 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -58.734 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: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -611.156232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.156232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.977596 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -178.535 Base-Backbone interact. energy: -0.912 local terms energy: -178.882868 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -55.811 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -602.773672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.773672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.612423 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -182.241 Base-Backbone interact. energy: -0.798 local terms energy: -178.731612 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -58.860 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: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -603.057076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.057076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.487963 (E_RNA) where: Base-Base interactions energy: -425.454 where: short stacking energy: -183.755 Base-Backbone interact. energy: -0.039 local terms energy: -179.995254 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -56.378 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: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -527.282314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.282314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.387005 (E_RNA) where: Base-Base interactions energy: -376.692 where: short stacking energy: -160.260 Base-Backbone interact. energy: 3.041 local terms energy: -155.736213 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -578.925702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.925702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.440626 (E_RNA) where: Base-Base interactions energy: -410.522 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.472 local terms energy: -169.446819 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 1.515 (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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -507.525564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.525564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.106490 (E_RNA) where: Base-Base interactions energy: -361.587 where: short stacking energy: -155.642 Base-Backbone interact. energy: -1.813 local terms energy: -147.706469 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -512.090788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.090788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.123943 (E_RNA) where: Base-Base interactions energy: -364.616 where: short stacking energy: -135.564 Base-Backbone interact. energy: -0.706 local terms energy: -149.802079 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -510.521084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.521084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.317404 (E_RNA) where: Base-Base interactions energy: -363.115 where: short stacking energy: -151.834 Base-Backbone interact. energy: 0.082 local terms energy: -150.285121 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -47.677 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: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -437.233854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.233854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.699273 (E_RNA) where: Base-Base interactions energy: -310.840 where: short stacking energy: -114.909 Base-Backbone interact. energy: 0.196 local terms energy: -132.055757 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -31.400 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: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -621.711766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.711766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.162306 (E_RNA) where: Base-Base interactions energy: -448.322 where: short stacking energy: -196.956 Base-Backbone interact. energy: -0.004 local terms energy: -175.836477 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -53.570 Dist. restrs. and SS energy: 2.451 (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: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -610.683302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.683302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.215946 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -188.024 Base-Backbone interact. energy: -0.016 local terms energy: -179.128077 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 1.533 (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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -607.238153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.238153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.063593 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -184.095 Base-Backbone interact. energy: -0.349 local terms energy: -176.933595 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -603.212817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.212817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.542497 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -181.519 Base-Backbone interact. energy: -0.242 local terms energy: -185.375917 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -60.731 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: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -532.413160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.413160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.053701 (E_RNA) where: Base-Base interactions energy: -374.582 where: short stacking energy: -150.928 Base-Backbone interact. energy: 0.267 local terms energy: -161.738104 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -45.235 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: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -580.046719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.046719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.161129 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -178.600 Base-Backbone interact. energy: -0.285 local terms energy: -172.590651 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -53.708 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -518.515022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.515022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.893054 (E_RNA) where: Base-Base interactions energy: -367.996 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.103 local terms energy: -151.794053 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -46.414 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -500.279558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.279558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.172626 (E_RNA) where: Base-Base interactions energy: -352.596 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.849 local terms energy: -148.728046 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 1.893 (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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -537.433231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.433231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.195579 (E_RNA) where: Base-Base interactions energy: -386.375 where: short stacking energy: -156.972 Base-Backbone interact. energy: 0.389 local terms energy: -153.209680 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -458.457996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.457996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.517227 (E_RNA) where: Base-Base interactions energy: -326.167 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.748 local terms energy: -134.602510 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -630.619561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.619561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.661451 (E_RNA) where: Base-Base interactions energy: -435.664 where: short stacking energy: -183.221 Base-Backbone interact. energy: -0.372 local terms energy: -196.625801 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -53.795 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -613.281142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.281142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.689890 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -195.211 Base-Backbone interact. energy: -1.507 local terms energy: -180.367017 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -607.763867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.763867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.906527 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.073 local terms energy: -179.495249 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -56.681 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: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -595.325578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.325578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.723684 (E_RNA) where: Base-Base interactions energy: -421.758 where: short stacking energy: -178.014 Base-Backbone interact. energy: -0.090 local terms energy: -174.875810 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -53.872 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: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -580.440698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.440698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.913725 (E_RNA) where: Base-Base interactions energy: -413.465 where: short stacking energy: -178.867 Base-Backbone interact. energy: -0.139 local terms energy: -169.310054 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.305 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: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -543.154441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.154441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.942538 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.383 local terms energy: -145.924656 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -46.744 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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -512.937588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.937588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.065427 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.900 local terms energy: -157.761551 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -512.548145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.548145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.184985 (E_RNA) where: Base-Base interactions energy: -365.583 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.950 local terms energy: -147.652121 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 1.637 (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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -525.072000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.072000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.966193 (E_RNA) where: Base-Base interactions energy: -378.319 where: short stacking energy: -157.690 Base-Backbone interact. energy: -1.171 local terms energy: -147.476334 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -46.441 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: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -521.942773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.942773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.219248 (E_RNA) where: Base-Base interactions energy: -374.279 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.260 local terms energy: -149.679826 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -633.257292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.257292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.708494 (E_RNA) where: Base-Base interactions energy: -441.372 where: short stacking energy: -193.836 Base-Backbone interact. energy: -0.620 local terms energy: -192.716617 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -53.994 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: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -615.912475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.912475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.680974 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -185.404 Base-Backbone interact. energy: -0.893 local terms energy: -177.400648 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -596.672446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.672446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.733673 (E_RNA) where: Base-Base interactions energy: -418.797 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.003 local terms energy: -178.932857 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -589.493035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.493035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421216 (E_RNA) where: Base-Base interactions energy: -408.918 where: short stacking energy: -179.958 Base-Backbone interact. energy: 0.113 local terms energy: -182.616319 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -590.324749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.324749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.162259 (E_RNA) where: Base-Base interactions energy: -416.989 where: short stacking energy: -184.147 Base-Backbone interact. energy: -0.125 local terms energy: -176.048653 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -525.043893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.043893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.304456 (E_RNA) where: Base-Base interactions energy: -365.166 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.135 local terms energy: -162.002595 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -515.359865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.359865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.273490 (E_RNA) where: Base-Base interactions energy: -367.929 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.092 local terms energy: -149.252120 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -525.738475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.738475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.975554 (E_RNA) where: Base-Base interactions energy: -372.400 where: short stacking energy: -155.861 Base-Backbone interact. energy: -0.051 local terms energy: -155.524365 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -513.037568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.037568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.758109 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -154.644 Base-Backbone interact. energy: -1.635 local terms energy: -129.791919 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -1.902 tors. eta vs tors. theta energy: -44.554 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: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -490.972387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.972387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.411685 (E_RNA) where: Base-Base interactions energy: -340.310 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.009 local terms energy: -153.092083 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -622.908588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.908588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.984984 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -183.309 Base-Backbone interact. energy: 0.592 local terms energy: -182.158165 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -610.662691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.662691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.422957 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -173.942 Base-Backbone interact. energy: -0.328 local terms energy: -176.374705 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -608.718619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.087154 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -185.405 Base-Backbone interact. energy: 0.474 local terms energy: -177.167489 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -57.283 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: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -605.821770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.821770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.797454 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -186.953 Base-Backbone interact. energy: -0.885 local terms energy: -173.751636 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -55.994 Dist. restrs. and SS energy: 2.976 (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: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -587.483169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.170702 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -182.756 Base-Backbone interact. energy: -0.002 local terms energy: -173.142870 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -538.130323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.130323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.730163 (E_RNA) where: Base-Base interactions energy: -375.459 where: short stacking energy: -159.722 Base-Backbone interact. energy: 1.320 local terms energy: -167.591049 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -541.534844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.534844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.842525 (E_RNA) where: Base-Base interactions energy: -369.963 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.370 local terms energy: -172.509247 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -536.105862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.105862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.483182 (E_RNA) where: Base-Base interactions energy: -385.321 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.110 local terms energy: -153.052326 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 2.377 (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: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -519.596019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.596019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.067531 (E_RNA) where: Base-Base interactions energy: -359.501 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.750 local terms energy: -159.815976 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -498.368029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.368029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.791492 (E_RNA) where: Base-Base interactions energy: -357.372 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.989 local terms energy: -142.430719 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -617.664555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.664555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.070815 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -173.749 Base-Backbone interact. energy: -1.055 local terms energy: -184.789128 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -613.320325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.320325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.086765 (E_RNA) where: Base-Base interactions energy: -434.104 where: short stacking energy: -184.259 Base-Backbone interact. energy: -0.438 local terms energy: -180.544649 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: 1.766 (S_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: 21 Temperature: 1.000000 Total energy: -607.022788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.022788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.852076 (E_RNA) where: Base-Base interactions energy: -426.187 where: short stacking energy: -187.692 Base-Backbone interact. energy: -0.283 local terms energy: -182.382756 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -604.333436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.333436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.963322 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -182.996 Base-Backbone interact. energy: 0.540 local terms energy: -174.366856 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -55.490 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -595.435859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.435859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.559982 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -175.709 Base-Backbone interact. energy: -0.695 local terms energy: -171.804970 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -561.428957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.428957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507449 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.355 local terms energy: -168.191064 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -511.563484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.563484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.664066 (E_RNA) where: Base-Base interactions energy: -351.892 where: short stacking energy: -154.998 Base-Backbone interact. energy: 0.058 local terms energy: -162.830503 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -514.012378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.012378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.388748 (E_RNA) where: Base-Base interactions energy: -359.477 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.432 local terms energy: -154.480434 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -531.513017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.513017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.716944 (E_RNA) where: Base-Base interactions energy: -377.929 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.299 local terms energy: -155.488975 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -516.711263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.711263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.845803 (E_RNA) where: Base-Base interactions energy: -367.856 where: short stacking energy: -151.875 Base-Backbone interact. energy: -0.916 local terms energy: -149.073160 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -624.525722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.525722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.942488 (E_RNA) where: Base-Base interactions energy: -447.890 where: short stacking energy: -187.118 Base-Backbone interact. energy: -0.161 local terms energy: -178.890800 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: 2.417 (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: 22 Temperature: 0.950000 Total energy: -600.830806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.830806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.416312 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -178.619 Base-Backbone interact. energy: -1.030 local terms energy: -164.209045 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -617.639355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.639355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.978587 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -186.633 Base-Backbone interact. energy: 0.767 local terms energy: -182.805727 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -613.340799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.340799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.848377 (E_RNA) where: Base-Base interactions energy: -435.740 where: short stacking energy: -188.637 Base-Backbone interact. energy: -0.336 local terms energy: -179.773169 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -577.866315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.866315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.107737 (E_RNA) where: Base-Base interactions energy: -423.929 where: short stacking energy: -178.948 Base-Backbone interact. energy: -0.505 local terms energy: -155.674140 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -538.529199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.529199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.696582 (E_RNA) where: Base-Base interactions energy: -380.950 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.234 local terms energy: -158.513131 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.764 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: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -506.742590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.742590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.897936 (E_RNA) where: Base-Base interactions energy: -365.352 where: short stacking energy: -151.166 Base-Backbone interact. energy: -1.312 local terms energy: -145.234594 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -520.758519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.758519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.198916 (E_RNA) where: Base-Base interactions energy: -355.362 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.600 local terms energy: -165.236321 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -518.600770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.600770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.613028 (E_RNA) where: Base-Base interactions energy: -361.107 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.368 local terms energy: -159.138645 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -501.018581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.018581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.882213 (E_RNA) where: Base-Base interactions energy: -358.052 where: short stacking energy: -146.906 Base-Backbone interact. energy: 0.948 local terms energy: -145.777817 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 1.864 (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: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -631.984671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.984671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.270234 (E_RNA) where: Base-Base interactions energy: -443.413 where: short stacking energy: -192.915 Base-Backbone interact. energy: -0.304 local terms energy: -189.553814 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -614.583071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.583071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.859607 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -189.052 Base-Backbone interact. energy: -0.617 local terms energy: -184.728274 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -58.582 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -609.710749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.710749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.994701 (E_RNA) where: Base-Base interactions energy: -425.130 where: short stacking energy: -185.312 Base-Backbone interact. energy: -0.769 local terms energy: -185.095540 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -593.540894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.540894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.879433 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.021 local terms energy: -183.370624 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -572.518632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.518632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520930 (E_RNA) where: Base-Base interactions energy: -406.952 where: short stacking energy: -166.337 Base-Backbone interact. energy: -1.237 local terms energy: -165.331994 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -48.865 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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -555.776323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.776323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.977813 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -174.030 Base-Backbone interact. energy: 1.264 local terms energy: -158.709982 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -47.129 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: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -515.784812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.784812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.682927 (E_RNA) where: Base-Base interactions energy: -378.001 where: short stacking energy: -155.644 Base-Backbone interact. energy: 1.709 local terms energy: -143.390829 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -507.930195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.930195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.861089 (E_RNA) where: Base-Base interactions energy: -359.127 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.268 local terms energy: -149.466595 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -532.412429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.412429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.430705 (E_RNA) where: Base-Base interactions energy: -373.498 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.258 local terms energy: -161.675346 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -506.591388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.591388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.592495 (E_RNA) where: Base-Base interactions energy: -359.267 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.637 local terms energy: -149.688506 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -631.172627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.172627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.178906 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -191.354 Base-Backbone interact. energy: -0.013 local terms energy: -190.135895 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -56.217 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -618.948197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.948197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.637026 (E_RNA) where: Base-Base interactions energy: -438.642 where: short stacking energy: -193.818 Base-Backbone interact. energy: -0.470 local terms energy: -182.525028 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -599.269296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.269296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.664430 (E_RNA) where: Base-Base interactions energy: -418.893 where: short stacking energy: -192.669 Base-Backbone interact. energy: -0.002 local terms energy: -180.769539 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -57.606 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -592.892887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744480 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -175.411 Base-Backbone interact. energy: 0.043 local terms energy: -178.306594 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -575.258926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212607 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -166.491 Base-Backbone interact. energy: 0.411 local terms energy: -157.340491 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -47.764 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: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -583.344771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946249 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.121 local terms energy: -183.653368 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -508.794173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.794173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.889127 (E_RNA) where: Base-Base interactions energy: -368.570 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.432 local terms energy: -141.887272 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -40.945 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -499.888565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.888565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.009542 (E_RNA) where: Base-Base interactions energy: -358.096 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.607 local terms energy: -144.305980 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -532.532920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.532920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.776924 (E_RNA) where: Base-Base interactions energy: -379.467 where: short stacking energy: -157.465 Base-Backbone interact. energy: -1.172 local terms energy: -153.138735 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -504.708861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.708861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.821167 (E_RNA) where: Base-Base interactions energy: -352.565 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.719 local terms energy: -152.537273 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -628.229035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.229035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.001151 (E_RNA) where: Base-Base interactions energy: -433.220 where: short stacking energy: -184.852 Base-Backbone interact. energy: -0.297 local terms energy: -196.484124 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -57.334 Dist. restrs. and SS energy: 1.772 (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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -616.964014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.964014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.971504 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -180.037 Base-Backbone interact. energy: -1.124 local terms energy: -191.815199 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 2.007 (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: 25 Temperature: 1.000000 Total energy: -607.782692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.782692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.654081 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -179.220 Base-Backbone interact. energy: -0.164 local terms energy: -178.342919 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -57.336 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: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -594.679809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.485225 (E_RNA) where: Base-Base interactions energy: -425.433 where: short stacking energy: -178.260 Base-Backbone interact. energy: -1.064 local terms energy: -168.987971 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -566.461305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.461305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.145991 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.352 local terms energy: -175.244348 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -582.987290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.987290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083769 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -176.312 Base-Backbone interact. energy: -0.030 local terms energy: -163.947541 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -516.932096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.932096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.891533 (E_RNA) where: Base-Base interactions energy: -366.949 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.182 local terms energy: -150.760536 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -41.055 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: 25 Temperature: 1.250000 Total energy: -551.109914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.109914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.973454 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.287 local terms energy: -159.971378 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -53.286 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: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -514.363387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.363387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.771127 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.635 local terms energy: -153.164405 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -487.229578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.229578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.576447 (E_RNA) where: Base-Base interactions energy: -351.157 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.563 local terms energy: -137.856042 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -630.377275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.377275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.391291 (E_RNA) where: Base-Base interactions energy: -442.525 where: short stacking energy: -187.956 Base-Backbone interact. energy: -0.013 local terms energy: -189.852860 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -612.919762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.919762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.577927 (E_RNA) where: Base-Base interactions energy: -431.487 where: short stacking energy: -186.767 Base-Backbone interact. energy: -0.918 local terms energy: -181.173402 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -59.801 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -610.736326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.736326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.883061 (E_RNA) where: Base-Base interactions energy: -416.802 where: short stacking energy: -180.804 Base-Backbone interact. energy: -0.033 local terms energy: -196.048074 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: 2.147 (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: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -602.470381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.326224 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -174.273 Base-Backbone interact. energy: -0.044 local terms energy: -173.541066 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -596.993573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.993573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.207401 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -182.122 Base-Backbone interact. energy: -0.003 local terms energy: -180.430524 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -57.590 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: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -568.951224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.951224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.610418 (E_RNA) where: Base-Base interactions energy: -405.736 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.245 local terms energy: -164.628844 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -575.239567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.448368 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -176.871 Base-Backbone interact. energy: -0.945 local terms energy: -153.101990 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -483.825937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.825937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.079292 (E_RNA) where: Base-Base interactions energy: -350.400 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.293 local terms energy: -136.386162 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -508.177030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.177030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.563665 (E_RNA) where: Base-Base interactions energy: -359.550 where: short stacking energy: -148.872 Base-Backbone interact. energy: 0.403 local terms energy: -151.416739 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -482.352835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.352835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.113247 (E_RNA) where: Base-Base interactions energy: -349.410 where: short stacking energy: -146.431 Base-Backbone interact. energy: 0.235 local terms energy: -134.938418 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -627.470361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.470361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.688623 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -190.197 Base-Backbone interact. energy: -0.127 local terms energy: -189.902102 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -55.605 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: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -616.031837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.031837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.957534 (E_RNA) where: Base-Base interactions energy: -437.196 where: short stacking energy: -183.053 Base-Backbone interact. energy: -0.007 local terms energy: -180.754495 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -603.872947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.872947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.388265 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -173.637 Base-Backbone interact. energy: -1.473 local terms energy: -186.154267 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -592.274783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.274783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.726225 (E_RNA) where: Base-Base interactions energy: -414.665 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.263 local terms energy: -178.797396 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -53.922 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: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -594.967700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.967700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520365 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -177.698 Base-Backbone interact. energy: -0.148 local terms energy: -172.158983 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -58.353 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: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -585.109990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.109990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.476481 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.445 local terms energy: -168.846371 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -49.664 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: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -551.367782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.367782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547803 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -161.796 Base-Backbone interact. energy: 0.260 local terms energy: -159.051098 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -524.310528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.310528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.434162 (E_RNA) where: Base-Base interactions energy: -361.187 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.652 local terms energy: -164.595182 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -510.159886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.159886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.804218 (E_RNA) where: Base-Base interactions energy: -352.111 where: short stacking energy: -151.135 Base-Backbone interact. energy: 0.011 local terms energy: -162.704586 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -39.506 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: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -476.574197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.574197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.619944 (E_RNA) where: Base-Base interactions energy: -337.089 where: short stacking energy: -141.710 Base-Backbone interact. energy: 0.475 local terms energy: -143.005286 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 3.046 (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: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -637.040538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.040538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.831261 (E_RNA) where: Base-Base interactions energy: -442.055 where: short stacking energy: -185.372 Base-Backbone interact. energy: -0.897 local terms energy: -195.879624 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -57.748 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -614.810905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.810905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.053718 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -182.297 Base-Backbone interact. energy: -0.639 local terms energy: -184.878382 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -56.276 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: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -613.008700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.008700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.141997 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -193.446 Base-Backbone interact. energy: -0.160 local terms energy: -183.612742 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -583.799802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.799802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.683739 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.562 local terms energy: -166.613297 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -589.479335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.479335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.682845 (E_RNA) where: Base-Base interactions energy: -409.472 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.760 local terms energy: -181.450171 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -57.213 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -570.810107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.810107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.899291 (E_RNA) where: Base-Base interactions energy: -391.758 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.857 local terms energy: -180.284262 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -54.914 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: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -552.713125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.713125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.786485 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -176.126 Base-Backbone interact. energy: -1.199 local terms energy: -153.632147 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -516.795153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.795153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.503692 (E_RNA) where: Base-Base interactions energy: -365.583 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.072 local terms energy: -152.849006 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -51.145 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: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -490.953469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.953469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.405873 (E_RNA) where: Base-Base interactions energy: -342.034 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.643 local terms energy: -148.728355 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -484.478587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.478587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.848327 (E_RNA) where: Base-Base interactions energy: -357.961 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.946 local terms energy: -126.941631 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 1.370 (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: 29 Temperature: 0.900000 Total energy: -622.775596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.775596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.442495 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -185.026 Base-Backbone interact. energy: 0.556 local terms energy: -191.001492 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -56.770 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -618.500419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.500419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.302027 (E_RNA) where: Base-Base interactions energy: -434.727 where: short stacking energy: -186.277 Base-Backbone interact. energy: -0.238 local terms energy: -187.336447 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -54.946 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -599.267562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.267562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.068502 (E_RNA) where: Base-Base interactions energy: -421.857 where: short stacking energy: -172.831 Base-Backbone interact. energy: -1.450 local terms energy: -177.761468 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -588.015274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.154548 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -175.371 Base-Backbone interact. energy: -0.020 local terms energy: -176.320608 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -56.390 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: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -585.909190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.909190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.796961 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -180.663 Base-Backbone interact. energy: -1.014 local terms energy: -158.658501 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -53.792 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: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -578.372700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.372700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.875400 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.423 local terms energy: -177.989081 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -54.104 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: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -566.014319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.014319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.392946 (E_RNA) where: Base-Base interactions energy: -405.367 where: short stacking energy: -174.718 Base-Backbone interact. energy: -0.304 local terms energy: -161.722437 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -51.673 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: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -502.531645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.531645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.941427 (E_RNA) where: Base-Base interactions energy: -363.696 where: short stacking energy: -145.703 Base-Backbone interact. energy: 0.560 local terms energy: -139.805081 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -526.473990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.473990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.596304 (E_RNA) where: Base-Base interactions energy: -373.561 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.148 local terms energy: -153.888082 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -515.126761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.126761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.000372 (E_RNA) where: Base-Base interactions energy: -375.299 where: short stacking energy: -153.609 Base-Backbone interact. energy: 0.667 local terms energy: -141.368187 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -628.260282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.260282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.205196 (E_RNA) where: Base-Base interactions energy: -443.765 where: short stacking energy: -191.498 Base-Backbone interact. energy: -0.358 local terms energy: -185.082437 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -55.672 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: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -627.638794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.638794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.752376 (E_RNA) where: Base-Base interactions energy: -443.125 where: short stacking energy: -185.300 Base-Backbone interact. energy: 0.068 local terms energy: -186.695538 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -57.851 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: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -608.583570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.583570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627552 (E_RNA) where: Base-Base interactions energy: -443.629 where: short stacking energy: -188.873 Base-Backbone interact. energy: -0.315 local terms energy: -165.682912 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -593.100863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.100863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.313462 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.540 local terms energy: -166.402961 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -592.463763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.463763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441973 (E_RNA) where: Base-Base interactions energy: -419.004 where: short stacking energy: -181.998 Base-Backbone interact. energy: -1.071 local terms energy: -174.366812 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -572.004964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.004964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.526126 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -173.828 Base-Backbone interact. energy: -0.214 local terms energy: -156.131156 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -54.542 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: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -570.734841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.734841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865677 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.645 local terms energy: -165.533900 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -504.760457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.760457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.744196 (E_RNA) where: Base-Base interactions energy: -346.578 where: short stacking energy: -146.324 Base-Backbone interact. energy: 1.496 local terms energy: -160.662845 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -43.958 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: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -514.427612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.427612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.076393 (E_RNA) where: Base-Base interactions energy: -380.864 where: short stacking energy: -149.836 Base-Backbone interact. energy: -1.789 local terms energy: -132.423288 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -502.167957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.167957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.372767 (E_RNA) where: Base-Base interactions energy: -358.441 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.345 local terms energy: -144.587465 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -49.578 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: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -627.990614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.990614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.600371 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -188.849 Base-Backbone interact. energy: -0.050 local terms energy: -190.407215 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -60.713 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: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -623.444352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.444352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.884137 (E_RNA) where: Base-Base interactions energy: -443.260 where: short stacking energy: -192.058 Base-Backbone interact. energy: -1.261 local terms energy: -180.363201 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -53.777 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -620.854878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.854878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.065880 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -187.716 Base-Backbone interact. energy: -0.636 local terms energy: -181.298893 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -588.872850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.872850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868819 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -174.788 Base-Backbone interact. energy: -0.691 local terms energy: -171.083128 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -574.968203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.968203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.759092 (E_RNA) where: Base-Base interactions energy: -404.297 where: short stacking energy: -164.199 Base-Backbone interact. energy: -1.101 local terms energy: -170.361371 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -55.278 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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -582.110632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783867 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -182.093 Base-Backbone interact. energy: -1.020 local terms energy: -162.708664 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 2.673 (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: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -548.362321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.362321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.757485 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -174.862 Base-Backbone interact. energy: -0.626 local terms energy: -172.170161 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -55.922 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -533.460561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.460561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.921535 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.579 local terms energy: -140.555968 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -508.902422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.902422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.457466 (E_RNA) where: Base-Base interactions energy: -370.305 where: short stacking energy: -146.504 Base-Backbone interact. energy: -0.253 local terms energy: -139.899832 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 1.555 (S_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: 31 Temperature: 1.350000 Total energy: -500.226510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.226510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.435488 (E_RNA) where: Base-Base interactions energy: -359.525 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.032 local terms energy: -141.878957 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -627.266435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.266435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.187950 (E_RNA) where: Base-Base interactions energy: -443.459 where: short stacking energy: -178.054 Base-Backbone interact. energy: -1.180 local terms energy: -184.548787 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -57.111 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -619.633669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.633669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.960983 (E_RNA) where: Base-Base interactions energy: -433.307 where: short stacking energy: -182.280 Base-Backbone interact. energy: -0.058 local terms energy: -188.595692 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -56.334 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: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -604.951873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.951873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.921362 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -184.946 Base-Backbone interact. energy: -0.023 local terms energy: -182.580953 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -615.070986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.070986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.075941 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -184.473 Base-Backbone interact. energy: -0.539 local terms energy: -184.207650 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -54.337 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: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -586.182816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.182816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980329 (E_RNA) where: Base-Base interactions energy: -415.514 where: short stacking energy: -178.440 Base-Backbone interact. energy: -0.669 local terms energy: -172.797025 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -55.111 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -578.420105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.597366 (E_RNA) where: Base-Base interactions energy: -411.312 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.720 local terms energy: -167.564670 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -52.895 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: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -562.854113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.952966 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.571 local terms energy: -156.074173 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -567.954771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.954771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.247166 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.379 local terms energy: -170.286959 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -526.719894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.719894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.308770 (E_RNA) where: Base-Base interactions energy: -380.129 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.463 local terms energy: -147.717051 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -47.804 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: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -507.677886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.677886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.247429 (E_RNA) where: Base-Base interactions energy: -367.741 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.814 local terms energy: -140.691552 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -45.530 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: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -627.893051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.893051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.355008 (E_RNA) where: Base-Base interactions energy: -446.007 where: short stacking energy: -191.170 Base-Backbone interact. energy: -0.518 local terms energy: -182.830554 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -607.801640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.801640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.053158 (E_RNA) where: Base-Base interactions energy: -440.141 where: short stacking energy: -185.055 Base-Backbone interact. energy: -0.478 local terms energy: -169.434290 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -619.820565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.820565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.907014 (E_RNA) where: Base-Base interactions energy: -436.469 where: short stacking energy: -184.280 Base-Backbone interact. energy: -0.899 local terms energy: -183.538941 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -55.952 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: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -597.467948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.467948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.699078 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -188.334 Base-Backbone interact. energy: 0.269 local terms energy: -166.591279 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -589.295093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.295093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.631532 (E_RNA) where: Base-Base interactions energy: -424.590 where: short stacking energy: -184.212 Base-Backbone interact. energy: -0.161 local terms energy: -166.880873 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -544.348309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.348309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.386138 (E_RNA) where: Base-Base interactions energy: -394.418 where: short stacking energy: -158.149 Base-Backbone interact. energy: -1.223 local terms energy: -149.745457 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -555.988968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.988968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.501228 (E_RNA) where: Base-Base interactions energy: -389.746 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.553 local terms energy: -167.202543 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 1.512 (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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -547.466026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.466026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.562333 (E_RNA) where: Base-Base interactions energy: -390.036 where: short stacking energy: -161.433 Base-Backbone interact. energy: -1.199 local terms energy: -160.327560 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -53.779 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -548.886611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.886611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.229759 (E_RNA) where: Base-Base interactions energy: -391.103 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.969 local terms energy: -159.157574 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -468.316146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.316146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.403472 (E_RNA) where: Base-Base interactions energy: -332.300 where: short stacking energy: -140.499 Base-Backbone interact. energy: -1.691 local terms energy: -135.412883 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -630.168408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.168408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.069925 (E_RNA) where: Base-Base interactions energy: -445.841 where: short stacking energy: -189.138 Base-Backbone interact. energy: -1.740 local terms energy: -184.488912 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -54.608 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: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -619.324934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.324934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.130242 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -191.211 Base-Backbone interact. energy: -0.086 local terms energy: -184.878939 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -56.331 Dist. restrs. and SS energy: 2.805 (S_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: 34 Temperature: 1.000000 Total energy: -625.330536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.330536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.936071 (E_RNA) where: Base-Base interactions energy: -448.953 where: short stacking energy: -202.895 Base-Backbone interact. energy: -0.303 local terms energy: -177.679948 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -58.524 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -589.377679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.794138 (E_RNA) where: Base-Base interactions energy: -418.136 where: short stacking energy: -178.710 Base-Backbone interact. energy: 0.289 local terms energy: -172.947310 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -592.839673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.839673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103824 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -178.228 Base-Backbone interact. energy: -0.335 local terms energy: -165.160499 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -561.094959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.947330 (E_RNA) where: Base-Base interactions energy: -412.455 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.966 local terms energy: -149.526537 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -562.765719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.765719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602819 (E_RNA) where: Base-Base interactions energy: -402.961 where: short stacking energy: -168.671 Base-Backbone interact. energy: 1.281 local terms energy: -163.922504 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -532.319063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.319063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.992080 (E_RNA) where: Base-Base interactions energy: -375.385 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.139 local terms energy: -157.467617 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -546.981380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.981380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634830 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -171.138 Base-Backbone interact. energy: 1.186 local terms energy: -152.427878 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -432.940830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.940830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.619205 (E_RNA) where: Base-Base interactions energy: -305.489 where: short stacking energy: -117.402 Base-Backbone interact. energy: 0.102 local terms energy: -130.231883 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -626.625053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.625053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.966042 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -190.807 Base-Backbone interact. energy: -0.843 local terms energy: -198.138510 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -58.479 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -613.952083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.952083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.190967 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -183.580 Base-Backbone interact. energy: -0.605 local terms energy: -184.980617 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -56.533 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: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -609.913424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.913424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.878514 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -178.892 Base-Backbone interact. energy: -0.576 local terms energy: -180.683105 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -56.661 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: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -590.384785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.384785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719221 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.686 local terms energy: -173.274249 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -578.251190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.296756 (E_RNA) where: Base-Base interactions energy: -404.856 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.241 local terms energy: -174.199474 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -55.842 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: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -564.129979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.379728 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.003 local terms energy: -158.966846 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.398 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: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -543.009196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.009196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.467214 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.115 local terms energy: -157.115722 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -554.482587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.482587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.636042 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -164.448 Base-Backbone interact. energy: 2.583 local terms energy: -165.649211 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -512.990539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.990539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.320616 (E_RNA) where: Base-Base interactions energy: -362.662 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.163 local terms energy: -150.494729 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -502.350708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.350708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.852790 (E_RNA) where: Base-Base interactions energy: -355.618 where: short stacking energy: -142.454 Base-Backbone interact. energy: 0.199 local terms energy: -148.433563 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -46.777 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: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -640.010820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.010820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.192722 (E_RNA) where: Base-Base interactions energy: -459.049 where: short stacking energy: -195.346 Base-Backbone interact. energy: 0.050 local terms energy: -183.194339 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -57.102 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -627.682424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.682424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.301843 (E_RNA) where: Base-Base interactions energy: -441.051 where: short stacking energy: -180.632 Base-Backbone interact. energy: -0.303 local terms energy: -187.948226 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -606.461543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.461543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.998990 (E_RNA) where: Base-Base interactions energy: -421.599 where: short stacking energy: -186.357 Base-Backbone interact. energy: -0.283 local terms energy: -187.117448 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -57.032 Dist. restrs. and SS energy: 2.537 (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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -595.792277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.792277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.231621 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -187.033 Base-Backbone interact. energy: -0.496 local terms energy: -172.693736 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -53.798 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -580.142091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.142091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166740 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.291 local terms energy: -181.922033 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -566.069420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.069420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.117133 (E_RNA) where: Base-Base interactions energy: -385.295 where: short stacking energy: -176.264 Base-Backbone interact. energy: -1.007 local terms energy: -182.814518 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -54.130 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -570.817773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958425 (E_RNA) where: Base-Base interactions energy: -407.096 where: short stacking energy: -172.791 Base-Backbone interact. energy: 1.210 local terms energy: -168.073130 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -546.637235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.637235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.133514 (E_RNA) where: Base-Base interactions energy: -389.337 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.984 local terms energy: -158.813093 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -515.441207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.441207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.361740 (E_RNA) where: Base-Base interactions energy: -378.257 where: short stacking energy: -151.145 Base-Backbone interact. energy: -0.493 local terms energy: -137.611542 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -510.146649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.146649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.696840 (E_RNA) where: Base-Base interactions energy: -364.979 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.350 local terms energy: -146.367964 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -45.551 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: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -624.797309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.797309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.416740 (E_RNA) where: Base-Base interactions energy: -438.540 where: short stacking energy: -195.429 Base-Backbone interact. energy: -0.366 local terms energy: -188.510542 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 2.619 (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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -625.676373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.676373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.554184 (E_RNA) where: Base-Base interactions energy: -434.403 where: short stacking energy: -179.690 Base-Backbone interact. energy: -0.803 local terms energy: -193.348802 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -54.916 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -616.309390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.309390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.762891 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -183.029 Base-Backbone interact. energy: 0.848 local terms energy: -190.992303 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -52.604 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: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -597.257560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.257560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.359693 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -180.163 Base-Backbone interact. energy: 0.775 local terms energy: -183.568566 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 2.102 (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: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -597.830136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.830136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.575062 (E_RNA) where: Base-Base interactions energy: -425.649 where: short stacking energy: -182.719 Base-Backbone interact. energy: -0.143 local terms energy: -174.783253 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -52.651 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -581.319240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.319240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.827703 (E_RNA) where: Base-Base interactions energy: -417.005 where: short stacking energy: -177.809 Base-Backbone interact. energy: 0.732 local terms energy: -167.555219 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -53.849 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -589.244634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.244634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.301931 (E_RNA) where: Base-Base interactions energy: -423.457 where: short stacking energy: -179.158 Base-Backbone interact. energy: -0.195 local terms energy: -167.650361 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -57.677 Dist. restrs. and SS energy: 2.057 (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: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -533.370552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.370552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.078224 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -155.966 Base-Backbone interact. energy: 0.950 local terms energy: -159.234300 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -45.687 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: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -514.467337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.467337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.440042 (E_RNA) where: Base-Base interactions energy: -372.088 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.533 local terms energy: -143.818524 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.684 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: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -521.406952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.406952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.773217 (E_RNA) where: Base-Base interactions energy: -368.242 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.897 local terms energy: -154.634738 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -623.184787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.184787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.780326 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -184.121 Base-Backbone interact. energy: -0.128 local terms energy: -186.301846 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -57.203 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: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -624.330341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.330341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.353208 (E_RNA) where: Base-Base interactions energy: -444.316 where: short stacking energy: -191.403 Base-Backbone interact. energy: -0.213 local terms energy: -181.824824 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -60.246 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -614.158125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.158125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.782717 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -178.097 Base-Backbone interact. energy: 1.234 local terms energy: -188.173907 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -57.616 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: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -596.730519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.730519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.751248 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -189.485 Base-Backbone interact. energy: -0.213 local terms energy: -169.712558 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -586.626109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.626109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.835272 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -176.795 Base-Backbone interact. energy: 0.797 local terms energy: -181.939017 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -557.329352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.329352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.484669 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -167.594 Base-Backbone interact. energy: 2.104 local terms energy: -155.655982 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -49.003 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -566.762519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.762519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.283796 (E_RNA) where: Base-Base interactions energy: -405.322 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.049 local terms energy: -161.913179 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -524.431427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.431427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.925287 (E_RNA) where: Base-Base interactions energy: -374.965 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.439 local terms energy: -149.521441 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -527.022414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.022414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.530128 (E_RNA) where: Base-Base interactions energy: -375.091 where: short stacking energy: -160.445 Base-Backbone interact. energy: 0.565 local terms energy: -155.003285 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -517.538327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.538327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.722873 (E_RNA) where: Base-Base interactions energy: -373.043 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.741 local terms energy: -145.939258 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -629.796334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.796334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.184153 (E_RNA) where: Base-Base interactions energy: -448.042 where: short stacking energy: -190.390 Base-Backbone interact. energy: -0.301 local terms energy: -183.841209 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -55.789 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -613.173746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.173746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.617166 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -187.189 Base-Backbone interact. energy: -0.410 local terms energy: -174.961980 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -597.528050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.528050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.126277 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -178.259 Base-Backbone interact. energy: -1.617 local terms energy: -170.848358 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -54.510 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -595.517432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.517432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.082522 (E_RNA) where: Base-Base interactions energy: -423.692 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.461 local terms energy: -172.929893 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -54.004 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -595.519021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.519021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.123699 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -190.400 Base-Backbone interact. energy: -0.639 local terms energy: -165.915762 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -57.265 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: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -562.562482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.562482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.683533 (E_RNA) where: Base-Base interactions energy: -405.572 where: short stacking energy: -175.540 Base-Backbone interact. energy: -1.113 local terms energy: -158.998900 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -557.850789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.670550 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.596 local terms energy: -166.999618 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -51.526 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -533.611494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.611494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.649164 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -171.256 Base-Backbone interact. energy: -1.354 local terms energy: -154.659456 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -46.339 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -529.231470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.231470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.762278 (E_RNA) where: Base-Base interactions energy: -379.945 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.544 local terms energy: -150.273987 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -497.753642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.753642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.785653 (E_RNA) where: Base-Base interactions energy: -355.530 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.631 local terms energy: -144.624455 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -624.081881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.081881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.909675 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -185.942 Base-Backbone interact. energy: -0.031 local terms energy: -181.020674 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -59.234 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: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -618.587600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.587600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.979392 (E_RNA) where: Base-Base interactions energy: -439.571 where: short stacking energy: -188.831 Base-Backbone interact. energy: -0.007 local terms energy: -181.401719 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -598.633983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.633983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.609240 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.719 local terms energy: -181.173821 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -57.961 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -587.750945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.608007 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -174.542 Base-Backbone interact. energy: -1.397 local terms energy: -167.638156 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: 1.857 (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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -567.853083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.853083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.763890 (E_RNA) where: Base-Base interactions energy: -399.678 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.477 local terms energy: -169.608802 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -583.291764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.291764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.603257 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -179.076 Base-Backbone interact. energy: -0.435 local terms energy: -165.594817 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -556.762859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.762859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.472333 (E_RNA) where: Base-Base interactions energy: -386.273 where: short stacking energy: -165.813 Base-Backbone interact. energy: -1.165 local terms energy: -171.034290 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -53.989 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -553.981344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.981344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792016 (E_RNA) where: Base-Base interactions energy: -390.697 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.437 local terms energy: -164.657755 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -54.466 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: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -509.730988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.730988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.374458 (E_RNA) where: Base-Base interactions energy: -361.820 where: short stacking energy: -140.189 Base-Backbone interact. energy: -0.823 local terms energy: -148.732144 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -46.930 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: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -499.615544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.615544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.357191 (E_RNA) where: Base-Base interactions energy: -366.610 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.123 local terms energy: -135.623476 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 2.742 (S_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: 41 Temperature: 0.900000 Total energy: -628.446625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.446625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.574803 (E_RNA) where: Base-Base interactions energy: -447.587 where: short stacking energy: -188.805 Base-Backbone interact. energy: -0.014 local terms energy: -181.974332 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -55.748 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -614.156464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.156464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.011510 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -184.571 Base-Backbone interact. energy: -0.893 local terms energy: -183.433679 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -52.386 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: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -608.484890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.484890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.937755 (E_RNA) where: Base-Base interactions energy: -441.848 where: short stacking energy: -186.321 Base-Backbone interact. energy: -0.737 local terms energy: -168.352357 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -52.538 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: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -586.826083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.826083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606334 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.152 local terms energy: -164.274548 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -47.701 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: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -590.738169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.738169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.636992 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.620 local terms energy: -171.575827 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: 2.899 (S_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: 41 Temperature: 1.150000 Total energy: -577.504586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.504586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.169948 (E_RNA) where: Base-Base interactions energy: -411.922 where: short stacking energy: -176.978 Base-Backbone interact. energy: -0.010 local terms energy: -167.237686 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -573.459984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.459984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.736920 (E_RNA) where: Base-Base interactions energy: -407.615 where: short stacking energy: -178.500 Base-Backbone interact. energy: -0.186 local terms energy: -166.936225 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -544.573622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.573622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.468716 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -175.503 Base-Backbone interact. energy: 0.573 local terms energy: -157.296214 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -549.782369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.782369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.060390 (E_RNA) where: Base-Base interactions energy: -391.442 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.550 local terms energy: -160.067896 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -53.193 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -502.830928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.830928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.979893 (E_RNA) where: Base-Base interactions energy: -368.048 where: short stacking energy: -144.518 Base-Backbone interact. energy: 0.566 local terms energy: -136.497314 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -39.677 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: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -627.100069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.100069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.290664 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -185.678 Base-Backbone interact. energy: -0.988 local terms energy: -183.678792 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -55.426 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -614.753701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.753701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.403861 (E_RNA) where: Base-Base interactions energy: -431.698 where: short stacking energy: -181.432 Base-Backbone interact. energy: -0.008 local terms energy: -184.697719 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -586.465224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.465224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.869353 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -175.302 Base-Backbone interact. energy: -1.707 local terms energy: -154.081865 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -591.929269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.929269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904698 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -185.052 Base-Backbone interact. energy: -0.828 local terms energy: -162.608267 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -52.466 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: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -589.825433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.825433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.426491 (E_RNA) where: Base-Base interactions energy: -428.400 where: short stacking energy: -177.742 Base-Backbone interact. energy: -1.368 local terms energy: -161.658718 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -53.309 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -592.749627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.314464 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.562 local terms energy: -179.522771 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -56.614 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -570.610496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.610496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.543401 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -167.068 Base-Backbone interact. energy: -1.155 local terms energy: -166.381739 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.999 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -554.538159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.538159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.263486 (E_RNA) where: Base-Base interactions energy: -401.688 where: short stacking energy: -179.585 Base-Backbone interact. energy: -0.282 local terms energy: -153.293686 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -518.853936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.853936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.725438 (E_RNA) where: Base-Base interactions energy: -362.552 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.563 local terms energy: -158.610796 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -481.152832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.152832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.082342 (E_RNA) where: Base-Base interactions energy: -356.032 where: short stacking energy: -146.311 Base-Backbone interact. energy: -0.951 local terms energy: -127.098540 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -624.902096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.902096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.431554 (E_RNA) where: Base-Base interactions energy: -447.141 where: short stacking energy: -187.147 Base-Backbone interact. energy: -0.814 local terms energy: -178.475954 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -55.276 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -601.097854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.097854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.922352 (E_RNA) where: Base-Base interactions energy: -437.399 where: short stacking energy: -173.924 Base-Backbone interact. energy: -0.474 local terms energy: -165.049462 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 1.824 (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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -611.394613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.394613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.091603 (E_RNA) where: Base-Base interactions energy: -426.775 where: short stacking energy: -187.314 Base-Backbone interact. energy: -0.262 local terms energy: -187.055338 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -54.346 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -600.197579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.197579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.363381 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -176.054 Base-Backbone interact. energy: -0.852 local terms energy: -189.978361 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -582.497305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.497305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.378219 (E_RNA) where: Base-Base interactions energy: -410.138 where: short stacking energy: -179.614 Base-Backbone interact. energy: -0.284 local terms energy: -173.956861 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -55.075 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -557.770425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.770425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438571 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.395 local terms energy: -158.519020 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -49.083 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: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -582.261145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.261145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.736474 (E_RNA) where: Base-Base interactions energy: -410.377 where: short stacking energy: -168.739 Base-Backbone interact. energy: 1.877 local terms energy: -176.236390 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -52.198 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -575.607618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.607618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.033752 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -171.728 Base-Backbone interact. energy: 1.159 local terms energy: -164.454275 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -490.163792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.163792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.024317 (E_RNA) where: Base-Base interactions energy: -346.742 where: short stacking energy: -145.875 Base-Backbone interact. energy: 0.421 local terms energy: -145.703171 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -43.528 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: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -501.419825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.419825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.114390 (E_RNA) where: Base-Base interactions energy: -349.190 where: short stacking energy: -143.048 Base-Backbone interact. energy: -0.012 local terms energy: -153.913126 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 1.695 (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: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -628.922221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.922221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.338792 (E_RNA) where: Base-Base interactions energy: -446.514 where: short stacking energy: -196.307 Base-Backbone interact. energy: -0.648 local terms energy: -182.176551 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -60.202 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -597.905034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.905034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.603623 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -177.634 Base-Backbone interact. energy: 1.931 local terms energy: -174.860114 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -611.245107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.245107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.018039 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.150 local terms energy: -186.505321 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -599.628361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.628361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.831235 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -183.621 Base-Backbone interact. energy: -0.262 local terms energy: -175.971542 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -53.442 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: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -602.335097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.335097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282150 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -184.443 Base-Backbone interact. energy: -0.487 local terms energy: -176.397189 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -56.221 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: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -574.759437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.759437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043897 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -183.260 Base-Backbone interact. energy: -0.127 local terms energy: -172.985596 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 2.284 (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: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -556.527836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.527836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.486617 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -169.188 Base-Backbone interact. energy: -1.248 local terms energy: -161.694427 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -52.119 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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -546.897247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.897247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.043058 (E_RNA) where: Base-Base interactions energy: -392.264 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.322 local terms energy: -155.457013 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -52.287 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: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -518.203024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.203024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.390958 (E_RNA) where: Base-Base interactions energy: -382.361 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.865 local terms energy: -135.164773 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -535.956351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.956351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.741979 (E_RNA) where: Base-Base interactions energy: -376.574 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.296 local terms energy: -160.871938 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -630.923929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.923929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.020388 (E_RNA) where: Base-Base interactions energy: -445.142 where: short stacking energy: -185.327 Base-Backbone interact. energy: -0.288 local terms energy: -186.589797 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -594.733243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.733243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.375199 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.920 local terms energy: -177.111867 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -602.985563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.985563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.757622 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -185.058 Base-Backbone interact. energy: -0.732 local terms energy: -171.371740 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -55.503 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -602.734490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.734490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.361173 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -181.498 Base-Backbone interact. energy: -0.037 local terms energy: -179.203930 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -55.761 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: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -600.337770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.337770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.405765 (E_RNA) where: Base-Base interactions energy: -415.650 where: short stacking energy: -187.200 Base-Backbone interact. energy: -0.184 local terms energy: -186.572190 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -52.984 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: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -583.963161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.963161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.568764 (E_RNA) where: Base-Base interactions energy: -416.247 where: short stacking energy: -178.536 Base-Backbone interact. energy: -1.424 local terms energy: -167.898084 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -563.301184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.644029 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.945 local terms energy: -155.717327 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -563.684411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.684411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.155141 (E_RNA) where: Base-Base interactions energy: -392.997 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.845 local terms energy: -171.313513 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -56.085 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: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -524.978344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.978344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.543608 (E_RNA) where: Base-Base interactions energy: -374.218 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.180 local terms energy: -151.145801 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -46.990 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -494.811613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.811613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.230980 (E_RNA) where: Base-Base interactions energy: -352.978 where: short stacking energy: -152.226 Base-Backbone interact. energy: 3.263 local terms energy: -148.516175 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -627.918201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.918201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.726238 (E_RNA) where: Base-Base interactions energy: -442.892 where: short stacking energy: -183.828 Base-Backbone interact. energy: -0.889 local terms energy: -184.944405 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -60.390 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -601.971634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.971634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.786313 (E_RNA) where: Base-Base interactions energy: -424.701 where: short stacking energy: -180.454 Base-Backbone interact. energy: -0.909 local terms energy: -179.175748 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -607.209316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.209316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.436653 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -180.195 Base-Backbone interact. energy: -0.563 local terms energy: -182.511847 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -595.039792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.039792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.874968 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -179.990 Base-Backbone interact. energy: -0.889 local terms energy: -183.454997 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -56.211 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -591.449369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.449369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.319150 (E_RNA) where: Base-Base interactions energy: -414.256 where: short stacking energy: -170.773 Base-Backbone interact. energy: -1.496 local terms energy: -178.566849 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -581.340654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.340654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.788909 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -182.491 Base-Backbone interact. energy: 1.221 local terms energy: -174.600844 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -556.069295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.069295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.010705 (E_RNA) where: Base-Base interactions energy: -392.131 where: short stacking energy: -175.650 Base-Backbone interact. energy: -0.737 local terms energy: -165.142686 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -563.442970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.442970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.478577 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.016 local terms energy: -168.916307 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -540.053820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.053820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.359139 (E_RNA) where: Base-Base interactions energy: -381.563 where: short stacking energy: -157.643 Base-Backbone interact. energy: 1.302 local terms energy: -160.097681 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -492.496656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.496656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.199035 (E_RNA) where: Base-Base interactions energy: -359.232 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.067 local terms energy: -136.899851 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -624.257721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.257721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.553016 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -197.677 Base-Backbone interact. energy: -1.394 local terms energy: -187.282208 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -621.836064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.836064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.440697 (E_RNA) where: Base-Base interactions energy: -442.949 where: short stacking energy: -184.228 Base-Backbone interact. energy: -1.211 local terms energy: -178.280367 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -591.505981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.505981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086146 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.785 local terms energy: -172.552491 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -600.345867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.345867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.366785 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -177.989 Base-Backbone interact. energy: 1.223 local terms energy: -187.233188 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -54.935 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: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -585.134355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.134355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.979117 (E_RNA) where: Base-Base interactions energy: -416.070 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.031 local terms energy: -169.877752 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -572.789083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.789083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358477 (E_RNA) where: Base-Base interactions energy: -409.535 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.169 local terms energy: -164.654094 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -54.494 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: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -550.656163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.656163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304524 (E_RNA) where: Base-Base interactions energy: -382.079 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.015 local terms energy: -174.210393 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -57.170 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: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -535.121628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.121628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.575345 (E_RNA) where: Base-Base interactions energy: -382.582 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.630 local terms energy: -153.362760 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.796 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: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -532.615902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.615902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.843734 (E_RNA) where: Base-Base interactions energy: -370.825 where: short stacking energy: -152.010 Base-Backbone interact. energy: -1.105 local terms energy: -161.913651 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -504.738780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.738780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.790615 (E_RNA) where: Base-Base interactions energy: -358.689 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.934 local terms energy: -148.167364 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -627.297804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.297804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.402138 (E_RNA) where: Base-Base interactions energy: -445.671 where: short stacking energy: -183.957 Base-Backbone interact. energy: -0.215 local terms energy: -184.516111 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 3.104 (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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -629.088286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.088286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.380531 (E_RNA) where: Base-Base interactions energy: -444.374 where: short stacking energy: -191.166 Base-Backbone interact. energy: -1.004 local terms energy: -186.002849 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 2.292 (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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -610.062883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.062883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.410043 (E_RNA) where: Base-Base interactions energy: -436.399 where: short stacking energy: -181.326 Base-Backbone interact. energy: 0.774 local terms energy: -175.784650 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -595.651801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.651801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.738215 (E_RNA) where: Base-Base interactions energy: -418.569 where: short stacking energy: -175.857 Base-Backbone interact. energy: -0.886 local terms energy: -178.283094 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -578.413227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.413227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223336 (E_RNA) where: Base-Base interactions energy: -403.022 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.801 local terms energy: -176.401013 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -55.975 Dist. restrs. and SS energy: 1.810 (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: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -572.020941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.010779 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.272 local terms energy: -176.528152 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -55.668 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: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -551.398698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.595263 (E_RNA) where: Base-Base interactions energy: -384.320 where: short stacking energy: -157.633 Base-Backbone interact. energy: 0.534 local terms energy: -169.809345 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 2.197 (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: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -539.734523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.734523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.314142 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.538 local terms energy: -161.397801 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -514.758630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.758630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.255914 (E_RNA) where: Base-Base interactions energy: -361.539 where: short stacking energy: -152.512 Base-Backbone interact. energy: 1.235 local terms energy: -155.952694 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -45.079 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: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -491.713315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.713315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.970898 (E_RNA) where: Base-Base interactions energy: -346.977 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.026 local terms energy: -145.968617 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -48.262 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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -631.721561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.721561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.900373 (E_RNA) where: Base-Base interactions energy: -439.539 where: short stacking energy: -190.090 Base-Backbone interact. energy: -0.001 local terms energy: -193.360003 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -57.947 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -613.885059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.885059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.330793 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -187.821 Base-Backbone interact. energy: -0.328 local terms energy: -185.569363 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -58.067 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -620.389248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.389248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.454404 (E_RNA) where: Base-Base interactions energy: -437.695 where: short stacking energy: -179.517 Base-Backbone interact. energy: -0.475 local terms energy: -183.284081 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -584.487299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.487299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959565 (E_RNA) where: Base-Base interactions energy: -415.524 where: short stacking energy: -182.263 Base-Backbone interact. energy: -0.029 local terms energy: -170.405972 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -53.449 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -580.186341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.186341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.828841 (E_RNA) where: Base-Base interactions energy: -411.682 where: short stacking energy: -169.412 Base-Backbone interact. energy: -1.495 local terms energy: -169.651644 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. 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: -566.441816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.441816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.935670 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.063 local terms energy: -168.273264 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -556.897380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.897380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.108800 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.454 local terms energy: -162.540032 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -510.631214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.631214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.335303 (E_RNA) where: Base-Base interactions energy: -354.979 where: short stacking energy: -143.725 Base-Backbone interact. energy: -0.508 local terms energy: -156.847859 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -527.700420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.700420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.982996 (E_RNA) where: Base-Base interactions energy: -379.585 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.781 local terms energy: -149.616504 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -55.252 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -516.855804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.855804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.597043 (E_RNA) where: Base-Base interactions energy: -373.299 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.166 local terms energy: -145.132615 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -630.142170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.142170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.752135 (E_RNA) where: Base-Base interactions energy: -452.598 where: short stacking energy: -197.972 Base-Backbone interact. energy: -0.236 local terms energy: -179.918597 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -612.268079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.268079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.094239 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -186.399 Base-Backbone interact. energy: -0.243 local terms energy: -177.587460 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -593.289342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.289342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334897 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -178.506 Base-Backbone interact. energy: -0.528 local terms energy: -176.945393 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -599.845375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.845375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.402867 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -185.870 Base-Backbone interact. energy: -0.009 local terms energy: -177.130425 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -56.095 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: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -570.016515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.016515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.153886 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -175.294 Base-Backbone interact. energy: -0.798 local terms energy: -150.725747 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -568.072700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.072700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773815 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -165.623 Base-Backbone interact. energy: -1.324 local terms energy: -165.111443 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -46.964 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: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -560.104949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.300897 (E_RNA) where: Base-Base interactions energy: -396.118 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.231 local terms energy: -164.951648 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -50.700 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: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -501.973310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.973310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.169667 (E_RNA) where: Base-Base interactions energy: -360.558 where: short stacking energy: -149.313 Base-Backbone interact. energy: 0.608 local terms energy: -144.219480 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -515.842882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.842882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.409563 (E_RNA) where: Base-Base interactions energy: -362.859 where: short stacking energy: -141.650 Base-Backbone interact. energy: -1.799 local terms energy: -152.751686 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -40.251 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: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -523.061139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.061139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.270588 (E_RNA) where: Base-Base interactions energy: -372.759 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.287 local terms energy: -152.224346 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.622 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: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -620.601481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.601481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.292300 (E_RNA) where: Base-Base interactions energy: -443.442 where: short stacking energy: -179.414 Base-Backbone interact. energy: -0.568 local terms energy: -177.281821 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -55.584 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -621.157859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.157859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.872345 (E_RNA) where: Base-Base interactions energy: -442.742 where: short stacking energy: -188.219 Base-Backbone interact. energy: -0.315 local terms energy: -179.815445 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -55.097 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -615.532415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.532415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.537154 (E_RNA) where: Base-Base interactions energy: -438.712 where: short stacking energy: -184.901 Base-Backbone interact. energy: -0.531 local terms energy: -178.293498 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: 2.005 (S_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: 51 Temperature: 1.050000 Total energy: -583.323011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.323011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.113200 (E_RNA) where: Base-Base interactions energy: -407.281 where: short stacking energy: -159.331 Base-Backbone interact. energy: -1.111 local terms energy: -176.721082 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -583.872660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.353924 (E_RNA) where: Base-Base interactions energy: -418.118 where: short stacking energy: -183.506 Base-Backbone interact. energy: -0.679 local terms energy: -167.557063 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -55.304 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: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -560.472078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.472078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.196651 (E_RNA) where: Base-Base interactions energy: -396.691 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.211 local terms energy: -165.294416 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -51.281 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: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -574.934711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.934711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.821021 (E_RNA) where: Base-Base interactions energy: -410.241 where: short stacking energy: -176.840 Base-Backbone interact. energy: -0.467 local terms energy: -165.113252 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -56.133 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -523.245126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.245126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.644810 (E_RNA) where: Base-Base interactions energy: -384.933 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.502 local terms energy: -140.209572 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -493.688469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.688469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.803313 (E_RNA) where: Base-Base interactions energy: -349.661 where: short stacking energy: -150.313 Base-Backbone interact. energy: -0.290 local terms energy: -144.852394 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -36.880 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: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -532.986931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.986931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.440103 (E_RNA) where: Base-Base interactions energy: -378.843 where: short stacking energy: -162.359 Base-Backbone interact. energy: 1.681 local terms energy: -157.277592 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -630.912674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.912674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.918536 (E_RNA) where: Base-Base interactions energy: -442.862 where: short stacking energy: -189.833 Base-Backbone interact. energy: -0.183 local terms energy: -189.873591 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -622.413764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.413764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.388858 (E_RNA) where: Base-Base interactions energy: -446.253 where: short stacking energy: -185.161 Base-Backbone interact. energy: -0.761 local terms energy: -177.374507 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -54.935 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: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -616.855417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.855417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.913096 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -180.961 Base-Backbone interact. energy: -1.336 local terms energy: -185.135550 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -56.505 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: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -597.321639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.321639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.183521 (E_RNA) where: Base-Base interactions energy: -423.106 where: short stacking energy: -177.086 Base-Backbone interact. energy: -0.439 local terms energy: -176.639393 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -596.724874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.724874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.372048 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -174.286 Base-Backbone interact. energy: 0.584 local terms energy: -182.742264 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -56.931 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: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -565.746580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.746580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814386 (E_RNA) where: Base-Base interactions energy: -407.090 where: short stacking energy: -163.632 Base-Backbone interact. energy: 0.374 local terms energy: -161.098011 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -53.320 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: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -534.538556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.538556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.913253 (E_RNA) where: Base-Base interactions energy: -377.063 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.952 local terms energy: -157.898528 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -560.937827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.937827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.536358 (E_RNA) where: Base-Base interactions energy: -399.475 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.027 local terms energy: -163.034306 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 1.599 (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: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -544.458833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.458833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.334352 (E_RNA) where: Base-Base interactions energy: -385.577 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.112 local terms energy: -160.644802 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -51.996 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: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -499.108724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.108724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.334358 (E_RNA) where: Base-Base interactions energy: -353.604 where: short stacking energy: -142.364 Base-Backbone interact. energy: 2.049 local terms energy: -147.778651 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -621.892396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.892396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.998902 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -178.221 Base-Backbone interact. energy: -0.200 local terms energy: -183.246685 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: 2.107 (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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -614.353396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.353396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.466600 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -189.474 Base-Backbone interact. energy: -1.004 local terms energy: -188.921728 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -57.543 Dist. restrs. and SS energy: 3.113 (S_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: 53 Temperature: 1.000000 Total energy: -602.595209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.595209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.701226 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -184.047 Base-Backbone interact. energy: 0.005 local terms energy: -185.087235 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 1.106 (S_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: 53 Temperature: 1.050000 Total energy: -588.895635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.895635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826149 (E_RNA) where: Base-Base interactions energy: -430.774 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.318 local terms energy: -160.733554 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -600.883251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851302 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -178.948 Base-Backbone interact. energy: -0.343 local terms energy: -185.942860 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -572.043902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.043902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634617 (E_RNA) where: Base-Base interactions energy: -403.623 where: short stacking energy: -171.930 Base-Backbone interact. energy: 0.738 local terms energy: -170.749553 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -564.659448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.103565 (E_RNA) where: Base-Base interactions energy: -392.409 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.213 local terms energy: -173.481182 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -552.747900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.747900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.631916 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.458 local terms energy: -154.554884 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -546.551366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.551366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.816920 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.008 local terms energy: -147.664825 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -475.562134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.562134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.186376 (E_RNA) where: Base-Base interactions energy: -336.361 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.221 local terms energy: -141.604902 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -632.989567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.989567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.852025 (E_RNA) where: Base-Base interactions energy: -445.667 where: short stacking energy: -186.042 Base-Backbone interact. energy: -0.573 local terms energy: -188.611775 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -57.488 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -614.741834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.741834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.166283 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -189.893 Base-Backbone interact. energy: -0.363 local terms energy: -173.221013 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: 2.424 (S_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: 54 Temperature: 1.000000 Total energy: -600.975683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.975683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.869473 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.492 local terms energy: -179.850620 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -599.765214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.765214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.275628 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -187.760 Base-Backbone interact. energy: -0.003 local terms energy: -179.866541 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -572.845085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.845085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.489748 (E_RNA) where: Base-Base interactions energy: -401.115 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.138 local terms energy: -174.236963 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -566.288459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.572798 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.769 local terms energy: -154.306623 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -541.322847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.322847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.353400 (E_RNA) where: Base-Base interactions energy: -379.921 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.129 local terms energy: -163.302807 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -546.195709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.195709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.989061 (E_RNA) where: Base-Base interactions energy: -387.722 where: short stacking energy: -163.842 Base-Backbone interact. energy: 1.831 local terms energy: -162.097739 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -52.198 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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -508.821125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.821125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.995577 (E_RNA) where: Base-Base interactions energy: -362.868 where: short stacking energy: -144.263 Base-Backbone interact. energy: 0.819 local terms energy: -146.946139 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -487.828385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.828385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.746006 (E_RNA) where: Base-Base interactions energy: -345.843 where: short stacking energy: -152.520 Base-Backbone interact. energy: 0.927 local terms energy: -144.829471 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -622.375765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.375765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.744828 (E_RNA) where: Base-Base interactions energy: -446.822 where: short stacking energy: -187.111 Base-Backbone interact. energy: -0.639 local terms energy: -177.283494 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -54.844 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: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -613.692979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.692979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.684641 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -179.315 Base-Backbone interact. energy: -0.878 local terms energy: -174.917510 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -54.735 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -614.344904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.344904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.140409 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -179.661 Base-Backbone interact. energy: -0.243 local terms energy: -177.624341 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -604.765577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.765577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.101619 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -185.183 Base-Backbone interact. energy: -0.639 local terms energy: -178.426820 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -587.326073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.326073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.174882 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -176.441 Base-Backbone interact. energy: -0.558 local terms energy: -172.393570 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -55.072 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -566.143353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.143353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.605449 (E_RNA) where: Base-Base interactions energy: -403.579 where: short stacking energy: -174.618 Base-Backbone interact. energy: -0.059 local terms energy: -163.967005 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -555.914630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.914630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.255896 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.131 local terms energy: -166.607779 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -570.076147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.076147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359470 (E_RNA) where: Base-Base interactions energy: -399.289 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.254 local terms energy: -172.815721 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -57.773 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: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -517.789232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.789232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.511328 (E_RNA) where: Base-Base interactions energy: -366.913 where: short stacking energy: -167.731 Base-Backbone interact. energy: -1.236 local terms energy: -150.362196 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -475.507851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.507851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.782450 (E_RNA) where: Base-Base interactions energy: -323.557 where: short stacking energy: -132.035 Base-Backbone interact. energy: 4.777 local terms energy: -157.002145 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -613.707478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.707478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.466373 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -165.491 Base-Backbone interact. energy: -1.010 local terms energy: -180.269573 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -623.100812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.100812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.763735 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -186.706 Base-Backbone interact. energy: -1.015 local terms energy: -190.939592 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -604.668440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.668440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506066 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -190.638 Base-Backbone interact. energy: -0.922 local terms energy: -179.283116 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -55.061 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -610.196171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.196171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.397325 (E_RNA) where: Base-Base interactions energy: -434.477 where: short stacking energy: -183.130 Base-Backbone interact. energy: -0.470 local terms energy: -177.449610 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -54.851 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: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -575.800342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.800342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.672522 (E_RNA) where: Base-Base interactions energy: -396.721 where: short stacking energy: -176.465 Base-Backbone interact. energy: -0.060 local terms energy: -179.891708 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -55.601 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: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -572.317618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.317618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.029450 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.767 local terms energy: -167.093628 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -55.938 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -560.162566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.162566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584538 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -162.069 Base-Backbone interact. energy: -1.233 local terms energy: -179.000185 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -56.308 Dist. restrs. and SS energy: 3.422 (S_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: -549.216788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.216788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385542 (E_RNA) where: Base-Base interactions energy: -397.140 where: short stacking energy: -174.509 Base-Backbone interact. energy: 1.481 local terms energy: -155.726627 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -480.665903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.665903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.172479 (E_RNA) where: Base-Base interactions energy: -337.034 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.648 local terms energy: -143.490086 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -514.924694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.924694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.259138 (E_RNA) where: Base-Base interactions energy: -363.737 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.120 local terms energy: -152.401600 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -42.936 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: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -618.904081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.904081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.849677 (E_RNA) where: Base-Base interactions energy: -453.577 where: short stacking energy: -184.584 Base-Backbone interact. energy: -0.551 local terms energy: -166.721787 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -612.038933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.038933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.036635 (E_RNA) where: Base-Base interactions energy: -422.225 where: short stacking energy: -185.432 Base-Backbone interact. energy: -0.190 local terms energy: -191.621525 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -58.592 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -614.858828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.858828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.466209 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -186.302 Base-Backbone interact. energy: 0.250 local terms energy: -179.728353 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -56.933 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -604.114659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.114659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.875014 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -184.181 Base-Backbone interact. energy: -0.023 local terms energy: -181.319145 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -54.440 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -564.248874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907692 (E_RNA) where: Base-Base interactions energy: -389.455 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.092 local terms energy: -177.361350 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -587.401600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.401600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246018 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -175.590 Base-Backbone interact. energy: -0.588 local terms energy: -188.536930 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -59.050 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: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -570.059303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.059303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.910682 (E_RNA) where: Base-Base interactions energy: -412.235 where: short stacking energy: -179.796 Base-Backbone interact. energy: -0.303 local terms energy: -160.373052 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -499.567304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.567304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.654434 (E_RNA) where: Base-Base interactions energy: -354.536 where: short stacking energy: -147.911 Base-Backbone interact. energy: -1.567 local terms energy: -145.551015 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -40.455 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: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -512.026191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.026191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.766481 (E_RNA) where: Base-Base interactions energy: -357.826 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.910 local terms energy: -155.030843 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -47.950 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: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -507.010433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.010433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.613323 (E_RNA) where: Base-Base interactions energy: -360.969 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.466 local terms energy: -148.178182 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 2.603 (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: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -630.039353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.039353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.486053 (E_RNA) where: Base-Base interactions energy: -444.433 where: short stacking energy: -191.172 Base-Backbone interact. energy: -0.587 local terms energy: -186.465878 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -57.387 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: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -596.859015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657484 (E_RNA) where: Base-Base interactions energy: -428.181 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.140 local terms energy: -170.336193 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 1.798 (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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -604.308420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.308420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.698882 (E_RNA) where: Base-Base interactions energy: -427.340 where: short stacking energy: -183.518 Base-Backbone interact. energy: -0.249 local terms energy: -178.109738 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -60.206 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -597.074632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.074632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526812 (E_RNA) where: Base-Base interactions energy: -420.886 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.232 local terms energy: -177.408968 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -584.391463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.391463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.763696 (E_RNA) where: Base-Base interactions energy: -418.142 where: short stacking energy: -184.780 Base-Backbone interact. energy: -0.487 local terms energy: -167.135119 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -55.886 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -558.068565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.068565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.501608 (E_RNA) where: Base-Base interactions energy: -382.114 where: short stacking energy: -162.000 Base-Backbone interact. energy: -1.756 local terms energy: -174.631080 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -575.758674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.758674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029550 (E_RNA) where: Base-Base interactions energy: -415.735 where: short stacking energy: -168.646 Base-Backbone interact. energy: 0.033 local terms energy: -163.327167 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -517.944670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.944670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.929810 (E_RNA) where: Base-Base interactions energy: -372.659 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.473 local terms energy: -145.797903 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -495.859286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.859286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.684592 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.288 local terms energy: -130.270522 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -41.982 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: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -512.412353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.412353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.121026 (E_RNA) where: Base-Base interactions energy: -360.433 where: short stacking energy: -159.368 Base-Backbone interact. energy: 0.403 local terms energy: -153.090591 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -633.176905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.176905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.939282 (E_RNA) where: Base-Base interactions energy: -450.137 where: short stacking energy: -191.174 Base-Backbone interact. energy: -0.009 local terms energy: -184.793359 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -618.945554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.945554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.493699 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -188.627 Base-Backbone interact. energy: -0.045 local terms energy: -185.797731 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -599.547329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.547329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.398517 (E_RNA) where: Base-Base interactions energy: -442.096 where: short stacking energy: -181.171 Base-Backbone interact. energy: -0.441 local terms energy: -158.860874 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -605.222787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.222787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964620 (E_RNA) where: Base-Base interactions energy: -431.023 where: short stacking energy: -184.261 Base-Backbone interact. energy: -0.729 local terms energy: -175.212562 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -597.279076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.279076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255306 (E_RNA) where: Base-Base interactions energy: -421.684 where: short stacking energy: -183.643 Base-Backbone interact. energy: -0.030 local terms energy: -176.541123 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -58.694 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -566.445123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.445123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.956928 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -175.924 Base-Backbone interact. energy: -0.709 local terms energy: -170.901060 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -564.878467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.878467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606651 (E_RNA) where: Base-Base interactions energy: -399.540 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.095 local terms energy: -166.971121 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -55.006 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -531.655382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.655382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.289537 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -164.095 Base-Backbone interact. energy: -1.307 local terms energy: -154.499479 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -527.715447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.715447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.241510 (E_RNA) where: Base-Base interactions energy: -372.837 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.258 local terms energy: -155.146628 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -521.276127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.276127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394804 (E_RNA) where: Base-Base interactions energy: -361.103 where: short stacking energy: -143.437 Base-Backbone interact. energy: -1.251 local terms energy: -159.041219 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -626.229280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.229280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.103851 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -184.758 Base-Backbone interact. energy: -0.014 local terms energy: -192.159841 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -54.179 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -610.787311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.787311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.736079 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -185.771 Base-Backbone interact. energy: -0.298 local terms energy: -183.959468 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -57.719 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -605.031575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.031575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.451767 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -182.527 Base-Backbone interact. energy: -0.031 local terms energy: -178.557549 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -583.417776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.417776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.510064 (E_RNA) where: Base-Base interactions energy: -426.486 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.738 local terms energy: -158.286743 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -584.440467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.440467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.125178 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -180.504 Base-Backbone interact. energy: -0.002 local terms energy: -164.278278 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -56.388 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -532.701853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.701853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.194092 (E_RNA) where: Base-Base interactions energy: -377.564 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.556 local terms energy: -158.074300 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -565.203201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.203201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.541980 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.598 local terms energy: -172.582814 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -505.200994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.200994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.565988 (E_RNA) where: Base-Base interactions energy: -358.849 where: short stacking energy: -138.876 Base-Backbone interact. energy: -1.234 local terms energy: -147.483440 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -543.467076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.467076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.365316 (E_RNA) where: Base-Base interactions energy: -379.026 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.073 local terms energy: -165.266627 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -534.470712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.470712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.958443 (E_RNA) where: Base-Base interactions energy: -377.063 where: short stacking energy: -154.106 Base-Backbone interact. energy: 0.170 local terms energy: -160.065240 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -629.392865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.392865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.314047 (E_RNA) where: Base-Base interactions energy: -442.798 where: short stacking energy: -189.803 Base-Backbone interact. energy: -0.759 local terms energy: -187.757712 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -55.383 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: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -619.571592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.571592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.342755 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -179.107 Base-Backbone interact. energy: -0.063 local terms energy: -189.291085 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -57.158 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: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -608.468029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.468029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.414584 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -177.496 Base-Backbone interact. energy: 0.379 local terms energy: -189.483587 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -56.940 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: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -594.597495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.291499 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -176.538 Base-Backbone interact. energy: -0.561 local terms energy: -164.417636 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 2.694 (S_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: 61 Temperature: 1.100000 Total energy: -582.762732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.762732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.991110 (E_RNA) where: Base-Base interactions energy: -426.511 where: short stacking energy: -166.785 Base-Backbone interact. energy: 0.059 local terms energy: -158.539370 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -562.234972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.234972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.230456 (E_RNA) where: Base-Base interactions energy: -395.512 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.927 local terms energy: -167.790856 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -52.923 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: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -563.890836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.890836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.285934 (E_RNA) where: Base-Base interactions energy: -398.163 where: short stacking energy: -178.270 Base-Backbone interact. energy: -0.121 local terms energy: -168.002220 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -553.589960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.882623 (E_RNA) where: Base-Base interactions energy: -402.847 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.390 local terms energy: -152.645648 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 2.293 (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: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -532.358690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.358690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.134460 (E_RNA) where: Base-Base interactions energy: -381.117 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.406 local terms energy: -153.611572 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -536.082060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.082060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.518392 (E_RNA) where: Base-Base interactions energy: -377.127 where: short stacking energy: -143.310 Base-Backbone interact. energy: -0.185 local terms energy: -159.207248 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -53.275 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -621.914711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.914711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.944581 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -188.162 Base-Backbone interact. energy: -0.754 local terms energy: -184.528302 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -624.909067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.909067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.530883 (E_RNA) where: Base-Base interactions energy: -434.052 where: short stacking energy: -188.017 Base-Backbone interact. energy: -0.614 local terms energy: -191.864383 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -599.843268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.302703 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -181.918 Base-Backbone interact. energy: -1.071 local terms energy: -169.741873 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -51.272 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: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -598.883189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.883189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.350724 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -192.606 Base-Backbone interact. energy: -0.475 local terms energy: -171.826567 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -584.743148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.743148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.753669 (E_RNA) where: Base-Base interactions energy: -421.157 where: short stacking energy: -176.696 Base-Backbone interact. energy: -0.186 local terms energy: -164.411568 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -563.898946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.898946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.282307 (E_RNA) where: Base-Base interactions energy: -412.745 where: short stacking energy: -172.673 Base-Backbone interact. energy: 1.213 local terms energy: -154.750383 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -530.760921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.760921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.323862 (E_RNA) where: Base-Base interactions energy: -384.937 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.044 local terms energy: -147.343197 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -46.556 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: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -548.401809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.401809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.271009 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -160.217 Base-Backbone interact. energy: 0.096 local terms energy: -176.077239 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -539.178229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.397590 (E_RNA) where: Base-Base interactions energy: -380.054 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.041 local terms energy: -161.303154 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 2.219 (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: 62 Temperature: 1.350000 Total energy: -504.470764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.470764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.998342 (E_RNA) where: Base-Base interactions energy: -361.084 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.777 local terms energy: -143.137017 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -624.526085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.526085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.235720 (E_RNA) where: Base-Base interactions energy: -432.622 where: short stacking energy: -179.271 Base-Backbone interact. energy: -0.720 local terms energy: -192.893531 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -59.187 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -614.547020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.547020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.689151 (E_RNA) where: Base-Base interactions energy: -434.696 where: short stacking energy: -187.847 Base-Backbone interact. energy: 0.418 local terms energy: -182.411005 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -618.147584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.147584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.792406 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -195.019 Base-Backbone interact. energy: -0.903 local terms energy: -192.508370 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -59.032 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -598.469367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.469367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207684 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -188.763 Base-Backbone interact. energy: -0.128 local terms energy: -168.373702 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -595.106778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.106778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.142553 (E_RNA) where: Base-Base interactions energy: -400.895 where: short stacking energy: -177.179 Base-Backbone interact. energy: 0.401 local terms energy: -194.648500 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -554.277974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.277974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712561 (E_RNA) where: Base-Base interactions energy: -391.575 where: short stacking energy: -165.841 Base-Backbone interact. energy: 1.269 local terms energy: -166.405778 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -46.740 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: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -542.469260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.469260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.860521 (E_RNA) where: Base-Base interactions energy: -397.258 where: short stacking energy: -168.231 Base-Backbone interact. energy: -1.925 local terms energy: -145.677178 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -554.239028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.239028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292746 (E_RNA) where: Base-Base interactions energy: -384.715 where: short stacking energy: -167.815 Base-Backbone interact. energy: -1.650 local terms energy: -169.927923 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 2.054 (S_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: 63 Temperature: 1.300000 Total energy: -550.119096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.119096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.664852 (E_RNA) where: Base-Base interactions energy: -387.207 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.084 local terms energy: -165.373184 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -56.770 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -494.254174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.254174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.659245 (E_RNA) where: Base-Base interactions energy: -348.089 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.684 local terms energy: -146.885754 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -629.926306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.926306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.543141 (E_RNA) where: Base-Base interactions energy: -446.171 where: short stacking energy: -191.339 Base-Backbone interact. energy: -0.014 local terms energy: -185.357937 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -56.386 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -619.196181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.196181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.165729 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -185.562 Base-Backbone interact. energy: 0.510 local terms energy: -187.290702 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -59.008 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -607.933383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.933383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.522828 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -187.460 Base-Backbone interact. energy: -0.263 local terms energy: -184.203293 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -586.286857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.286857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.963798 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -182.057 Base-Backbone interact. energy: -0.489 local terms energy: -166.679661 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -53.647 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: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -598.749818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.749818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989785 (E_RNA) where: Base-Base interactions energy: -427.029 where: short stacking energy: -181.728 Base-Backbone interact. energy: -0.773 local terms energy: -173.187926 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -569.927861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.927861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.336990 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.445 local terms energy: -172.747275 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -563.933630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.933630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.583086 (E_RNA) where: Base-Base interactions energy: -399.599 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.436 local terms energy: -166.547954 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -554.075224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.075224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.840202 (E_RNA) where: Base-Base interactions energy: -411.283 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.078 local terms energy: -144.479859 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -549.748666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.748666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.682698 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.418 local terms energy: -148.551305 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 2.934 (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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -511.294160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.294160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.427425 (E_RNA) where: Base-Base interactions energy: -374.294 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.328 local terms energy: -138.804520 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -51.534 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: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -626.923082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.923082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.911528 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -183.520 Base-Backbone interact. energy: -0.061 local terms energy: -189.677746 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -54.782 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -617.096180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.096180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.700791 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -180.283 Base-Backbone interact. energy: -0.328 local terms energy: -185.168287 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -56.862 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: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -600.506609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.506609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.499062 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -177.512 Base-Backbone interact. energy: -0.714 local terms energy: -172.611386 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -603.678917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.678917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.341619 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -185.684 Base-Backbone interact. energy: -0.234 local terms energy: -182.290949 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -594.069984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.069984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.652664 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -185.183 Base-Backbone interact. energy: -0.465 local terms energy: -180.077500 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -570.640525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.640525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229767 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.012 local terms energy: -163.473588 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -556.612799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.612799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.797894 (E_RNA) where: Base-Base interactions energy: -395.444 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.252 local terms energy: -163.101994 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -550.353050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.353050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.573325 (E_RNA) where: Base-Base interactions energy: -401.802 where: short stacking energy: -166.078 Base-Backbone interact. energy: 0.987 local terms energy: -151.758707 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -542.752509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.752509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.996236 (E_RNA) where: Base-Base interactions energy: -382.957 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.018 local terms energy: -162.020594 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -52.707 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -512.988707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.988707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.592697 (E_RNA) where: Base-Base interactions energy: -364.675 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.571 local terms energy: -149.346517 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -52.378 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: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -631.383457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.383457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.272768 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -185.905 Base-Backbone interact. energy: -0.018 local terms energy: -191.672576 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -57.570 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: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -617.654961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.654961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.276206 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -186.306 Base-Backbone interact. energy: -0.019 local terms energy: -190.173507 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -620.854986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.854986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.101541 (E_RNA) where: Base-Base interactions energy: -448.587 where: short stacking energy: -184.789 Base-Backbone interact. energy: -0.000 local terms energy: -174.514321 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -601.574998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.880278 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -185.883 Base-Backbone interact. energy: -0.237 local terms energy: -175.532072 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -587.410493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.410493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.739048 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -182.911 Base-Backbone interact. energy: -0.045 local terms energy: -159.391959 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -575.499431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.499431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.502145 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -174.143 Base-Backbone interact. energy: -0.209 local terms energy: -170.699772 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -552.561386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.561386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.458842 (E_RNA) where: Base-Base interactions energy: -396.034 where: short stacking energy: -178.697 Base-Backbone interact. energy: -0.062 local terms energy: -158.363146 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -552.818205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.818205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.671233 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.498 local terms energy: -147.361378 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -535.182913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.182913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.160494 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -161.543 Base-Backbone interact. energy: 2.164 local terms energy: -136.265300 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -495.012406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.012406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.799526 (E_RNA) where: Base-Base interactions energy: -354.037 where: short stacking energy: -144.183 Base-Backbone interact. energy: 0.417 local terms energy: -143.179969 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -632.430259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.430259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.619215 (E_RNA) where: Base-Base interactions energy: -444.831 where: short stacking energy: -187.346 Base-Backbone interact. energy: -0.963 local terms energy: -188.825292 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -629.569965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.569965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.152396 (E_RNA) where: Base-Base interactions energy: -434.574 where: short stacking energy: -185.470 Base-Backbone interact. energy: -0.284 local terms energy: -196.293894 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -602.224546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.224546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.710760 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -183.648 Base-Backbone interact. energy: -0.835 local terms energy: -183.843084 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -59.994 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -604.450497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.450497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.297447 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -184.429 Base-Backbone interact. energy: -0.088 local terms energy: -185.590109 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -55.725 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -583.518116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.518116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.109279 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -175.474 Base-Backbone interact. energy: -0.014 local terms energy: -170.540090 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -54.704 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: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -586.699645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.699645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379821 (E_RNA) where: Base-Base interactions energy: -421.248 where: short stacking energy: -180.750 Base-Backbone interact. energy: -0.701 local terms energy: -167.430761 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -578.860458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.860458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.944333 (E_RNA) where: Base-Base interactions energy: -413.201 where: short stacking energy: -174.939 Base-Backbone interact. energy: -0.320 local terms energy: -166.423166 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -53.190 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -546.399648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.399648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.826770 (E_RNA) where: Base-Base interactions energy: -385.667 where: short stacking energy: -169.476 Base-Backbone interact. energy: -1.028 local terms energy: -162.131553 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -52.915 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: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -527.599471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.599471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.949952 (E_RNA) where: Base-Base interactions energy: -385.459 where: short stacking energy: -155.176 Base-Backbone interact. energy: -1.047 local terms energy: -143.444019 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -524.527767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.527767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.770172 (E_RNA) where: Base-Base interactions energy: -380.291 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.176 local terms energy: -146.302888 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.574 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: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -636.146358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.146358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.922168 (E_RNA) where: Base-Base interactions energy: -452.509 where: short stacking energy: -186.714 Base-Backbone interact. energy: 0.357 local terms energy: -185.770465 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -621.133519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.133519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.720937 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -186.057 Base-Backbone interact. energy: 0.532 local terms energy: -185.685401 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -608.652994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.652994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.705549 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -191.958 Base-Backbone interact. energy: -0.156 local terms energy: -172.047126 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -601.527377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.527377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.560873 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -170.152 Base-Backbone interact. energy: -1.128 local terms energy: -177.135298 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -592.819234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.728467 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -186.296 Base-Backbone interact. energy: -0.412 local terms energy: -168.622761 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -55.077 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: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -576.884865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.884865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.619618 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -169.589 Base-Backbone interact. energy: -1.188 local terms energy: -163.851143 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -550.844529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.844529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.764133 (E_RNA) where: Base-Base interactions energy: -394.113 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.851 local terms energy: -156.800480 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -51.942 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: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -560.970776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.970776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.536882 (E_RNA) where: Base-Base interactions energy: -388.332 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.877 local terms energy: -175.328557 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 3.566 (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: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -510.614168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.614168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.987337 (E_RNA) where: Base-Base interactions energy: -360.595 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.234 local terms energy: -152.158002 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -549.353239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.353239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.189948 (E_RNA) where: Base-Base interactions energy: -381.529 where: short stacking energy: -142.298 Base-Backbone interact. energy: -0.131 local terms energy: -169.529464 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -630.754289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.754289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.246554 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -191.524 Base-Backbone interact. energy: -0.637 local terms energy: -190.220339 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -605.637986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.637986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.693580 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -186.626 Base-Backbone interact. energy: -0.831 local terms energy: -174.985262 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -54.433 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -602.221904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.367178 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -180.484 Base-Backbone interact. energy: -0.640 local terms energy: -181.636091 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -592.395571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.395571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910082 (E_RNA) where: Base-Base interactions energy: -421.836 where: short stacking energy: -180.890 Base-Backbone interact. energy: -0.079 local terms energy: -172.994154 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -605.848920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.848920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.227726 (E_RNA) where: Base-Base interactions energy: -413.389 where: short stacking energy: -182.218 Base-Backbone interact. energy: -0.051 local terms energy: -193.788451 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -56.558 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: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -570.879638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.879638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.650540 (E_RNA) where: Base-Base interactions energy: -407.775 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.260 local terms energy: -163.615547 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -555.296157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.296157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.194632 (E_RNA) where: Base-Base interactions energy: -384.730 where: short stacking energy: -177.720 Base-Backbone interact. energy: -0.820 local terms energy: -171.644433 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -561.927968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568026 (E_RNA) where: Base-Base interactions energy: -402.588 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.184 local terms energy: -160.795271 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -53.758 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: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -509.587466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.587466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.280436 (E_RNA) where: Base-Base interactions energy: -366.101 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.254 local terms energy: -144.925270 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -526.111625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.111625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.953877 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.778 local terms energy: -151.920859 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -633.764890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.764890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.266783 (E_RNA) where: Base-Base interactions energy: -450.157 where: short stacking energy: -197.431 Base-Backbone interact. energy: 1.817 local terms energy: -186.926666 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -55.368 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: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -613.091421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.091421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.674175 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -187.077 Base-Backbone interact. energy: -0.229 local terms energy: -186.543279 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -56.673 Dist. restrs. and SS energy: 2.583 (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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -601.538667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.538667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.950881 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -182.172 Base-Backbone interact. energy: -0.430 local terms energy: -177.869804 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -55.420 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: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -587.547167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.547167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616140 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.229 local terms energy: -167.255115 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -598.313437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.313437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.666795 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -181.720 Base-Backbone interact. energy: 0.761 local terms energy: -175.542457 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -52.709 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -572.724561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.724561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.068528 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.742 local terms energy: -180.252884 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -581.974993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.974993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.143929 (E_RNA) where: Base-Base interactions energy: -410.908 where: short stacking energy: -176.652 Base-Backbone interact. energy: -0.642 local terms energy: -172.594258 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -52.949 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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -538.307929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.307929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.705867 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.920 local terms energy: -163.496705 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 2.398 (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: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -527.223390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.223390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.296061 (E_RNA) where: Base-Base interactions energy: -377.052 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.604 local terms energy: -152.640941 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 3.073 (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: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -498.183619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.183619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.968351 (E_RNA) where: Base-Base interactions energy: -348.577 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.919 local terms energy: -150.472439 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -631.229681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.229681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.820724 (E_RNA) where: Base-Base interactions energy: -451.417 where: short stacking energy: -195.444 Base-Backbone interact. energy: -0.888 local terms energy: -180.516099 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -614.152853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.152853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.482351 (E_RNA) where: Base-Base interactions energy: -437.591 where: short stacking energy: -184.099 Base-Backbone interact. energy: -0.337 local terms energy: -178.554520 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -53.764 Dist. restrs. and SS energy: 2.329 (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: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -611.943090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.943090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.625696 (E_RNA) where: Base-Base interactions energy: -433.738 where: short stacking energy: -185.448 Base-Backbone interact. energy: -0.914 local terms energy: -178.973241 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -54.796 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: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -600.480867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.480867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.051882 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -176.559 Base-Backbone interact. energy: -0.652 local terms energy: -171.485048 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -58.021 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -587.192200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.192200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262985 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -176.259 Base-Backbone interact. energy: -0.010 local terms energy: -175.624428 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -56.203 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -566.764838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.764838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.028624 (E_RNA) where: Base-Base interactions energy: -401.347 where: short stacking energy: -181.990 Base-Backbone interact. energy: -0.391 local terms energy: -168.290581 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -564.523946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.523946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.964985 (E_RNA) where: Base-Base interactions energy: -391.326 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.013 local terms energy: -174.625899 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -56.239 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: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -555.200192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.200192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838554 (E_RNA) where: Base-Base interactions energy: -390.171 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.496 local terms energy: -166.171847 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -53.720 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: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -550.332665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.332665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318390 (E_RNA) where: Base-Base interactions energy: -391.880 where: short stacking energy: -169.614 Base-Backbone interact. energy: -1.008 local terms energy: -159.431050 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. 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: -490.271067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.271067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.687943 (E_RNA) where: Base-Base interactions energy: -355.422 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.002 local terms energy: -136.263743 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -627.550922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.550922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.034556 (E_RNA) where: Base-Base interactions energy: -440.368 where: short stacking energy: -182.819 Base-Backbone interact. energy: -0.600 local terms energy: -188.066641 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -55.309 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: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -604.666225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.666225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.843866 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -175.231 Base-Backbone interact. energy: -1.399 local terms energy: -175.415606 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -57.319 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -610.362149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.362149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.064200 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -187.729 Base-Backbone interact. energy: 0.312 local terms energy: -182.158697 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -587.031135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478296 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -174.733 Base-Backbone interact. energy: -1.548 local terms energy: -165.368812 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -575.883373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.893596 (E_RNA) where: Base-Base interactions energy: -403.411 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.068 local terms energy: -173.414619 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -573.202823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.202823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.970377 (E_RNA) where: Base-Base interactions energy: -402.215 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.265 local terms energy: -171.490372 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -569.608362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.608362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740333 (E_RNA) where: Base-Base interactions energy: -406.336 where: short stacking energy: -179.274 Base-Backbone interact. energy: -1.610 local terms energy: -164.794174 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -56.828 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -567.750105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.750105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.655167 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -176.898 Base-Backbone interact. energy: -0.007 local terms energy: -174.329101 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -58.964 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: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -555.018126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.018126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.734784 (E_RNA) where: Base-Base interactions energy: -401.885 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.727 local terms energy: -153.122416 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -517.279943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.279943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.701328 (E_RNA) where: Base-Base interactions energy: -375.142 where: short stacking energy: -153.528 Base-Backbone interact. energy: -0.243 local terms energy: -143.316026 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -628.848729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.848729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.004574 (E_RNA) where: Base-Base interactions energy: -436.726 where: short stacking energy: -190.409 Base-Backbone interact. energy: -1.389 local terms energy: -191.889732 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -60.310 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -620.295810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.295810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.991947 (E_RNA) where: Base-Base interactions energy: -446.600 where: short stacking energy: -182.252 Base-Backbone interact. energy: -0.080 local terms energy: -175.311396 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -612.113630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.113630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.271248 (E_RNA) where: Base-Base interactions energy: -428.155 where: short stacking energy: -187.480 Base-Backbone interact. energy: -1.043 local terms energy: -185.073201 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -591.553857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.553857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.328681 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -177.890 Base-Backbone interact. energy: 0.262 local terms energy: -181.071218 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -581.859217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.859217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.487060 (E_RNA) where: Base-Base interactions energy: -424.091 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.629 local terms energy: -158.767317 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -573.724481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024053 (E_RNA) where: Base-Base interactions energy: -404.507 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.002 local terms energy: -170.514817 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -57.189 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -577.306298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.306298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.574042 (E_RNA) where: Base-Base interactions energy: -411.768 where: short stacking energy: -172.037 Base-Backbone interact. energy: -1.173 local terms energy: -165.633116 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -54.396 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: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -545.668811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.668811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.209615 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.510 local terms energy: -162.946950 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -524.176209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.176209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.957540 (E_RNA) where: Base-Base interactions energy: -386.318 where: short stacking energy: -177.798 Base-Backbone interact. energy: 1.059 local terms energy: -140.698283 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -483.246985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.246985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.127991 (E_RNA) where: Base-Base interactions energy: -331.572 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.372 local terms energy: -154.183907 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -625.277838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.277838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.001719 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -176.676 Base-Backbone interact. energy: -0.459 local terms energy: -183.218188 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -57.364 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -613.542810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.542810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.280559 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -184.980 Base-Backbone interact. energy: -1.222 local terms energy: -175.726470 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -56.325 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: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -607.194694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.194694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.283087 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -183.633 Base-Backbone interact. energy: -0.879 local terms energy: -175.782920 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -602.513109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.513109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.708374 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -186.930 Base-Backbone interact. energy: -0.006 local terms energy: -177.437493 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -592.310881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.310881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.295565 (E_RNA) where: Base-Base interactions energy: -420.492 where: short stacking energy: -179.632 Base-Backbone interact. energy: -0.008 local terms energy: -174.795133 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -56.326 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -569.004892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.004892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.718877 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -173.834 Base-Backbone interact. energy: -0.536 local terms energy: -168.718600 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -568.216251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.216251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077412 (E_RNA) where: Base-Base interactions energy: -398.895 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.489 local terms energy: -171.693902 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -53.882 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: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -569.057502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.057502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.791311 (E_RNA) where: Base-Base interactions energy: -415.503 where: short stacking energy: -184.548 Base-Backbone interact. energy: 1.447 local terms energy: -156.735829 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -54.594 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -521.108147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.108147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.653120 (E_RNA) where: Base-Base interactions energy: -379.917 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.162 local terms energy: -143.574363 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -40.950 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: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -496.593229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.593229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.691745 (E_RNA) where: Base-Base interactions energy: -344.982 where: short stacking energy: -140.469 Base-Backbone interact. energy: 3.019 local terms energy: -156.728401 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -614.472453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.472453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.999910 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -187.273 Base-Backbone interact. energy: -0.810 local terms energy: -177.660633 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -610.914212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.914212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.484635 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -185.719 Base-Backbone interact. energy: -0.175 local terms energy: -177.889051 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -54.176 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -601.306655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.098898 (E_RNA) where: Base-Base interactions energy: -418.245 where: short stacking energy: -177.162 Base-Backbone interact. energy: -0.565 local terms energy: -184.288640 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -594.478115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187544 (E_RNA) where: Base-Base interactions energy: -420.687 where: short stacking energy: -176.950 Base-Backbone interact. energy: -0.667 local terms energy: -173.833500 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -592.983286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.983286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.463123 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -179.391 Base-Backbone interact. energy: -0.048 local terms energy: -171.579279 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -54.910 Dist. restrs. and SS energy: 2.480 (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: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -588.651045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.651045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.514770 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -169.633 Base-Backbone interact. energy: -1.078 local terms energy: -175.655549 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -53.770 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -577.253911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.253911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592886 (E_RNA) where: Base-Base interactions energy: -408.017 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.436 local terms energy: -171.139166 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -562.712213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.712213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.619950 (E_RNA) where: Base-Base interactions energy: -409.380 where: short stacking energy: -171.919 Base-Backbone interact. energy: -1.221 local terms energy: -154.019247 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -50.553 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: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -521.982244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.982244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.528487 (E_RNA) where: Base-Base interactions energy: -355.299 where: short stacking energy: -148.980 Base-Backbone interact. energy: -0.045 local terms energy: -167.184445 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -512.487095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.487095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.883915 (E_RNA) where: Base-Base interactions energy: -359.388 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.001 local terms energy: -156.495442 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: 3.397 (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: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -610.872434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.872434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.472565 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -184.294 Base-Backbone interact. energy: -0.380 local terms energy: -180.265195 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -54.595 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -616.654118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.654118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.285012 (E_RNA) where: Base-Base interactions energy: -430.842 where: short stacking energy: -185.352 Base-Backbone interact. energy: -0.345 local terms energy: -189.098035 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -608.697321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.697321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.466225 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -180.024 Base-Backbone interact. energy: -1.086 local terms energy: -178.683946 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: 2.769 (S_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: 76 Temperature: 1.050000 Total energy: -588.366758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.834782 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -177.255 Base-Backbone interact. energy: -0.618 local terms energy: -180.257941 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -589.476237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.938131 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -178.016 Base-Backbone interact. energy: -0.170 local terms energy: -174.026619 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -575.510239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.510239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.765121 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.142 local terms energy: -167.866747 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -53.252 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: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -576.237370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.237370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.946007 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -184.968 Base-Backbone interact. energy: -0.296 local terms energy: -161.214104 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -549.625638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.625638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.189068 (E_RNA) where: Base-Base interactions energy: -392.067 where: short stacking energy: -176.218 Base-Backbone interact. energy: -0.957 local terms energy: -159.164507 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -503.081658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.081658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.790932 (E_RNA) where: Base-Base interactions energy: -367.596 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.220 local terms energy: -136.974471 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -44.638 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: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -490.129683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.129683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.910849 (E_RNA) where: Base-Base interactions energy: -359.738 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.186 local terms energy: -133.987367 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -621.851426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.851426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.174077 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -178.010 Base-Backbone interact. energy: -1.070 local terms energy: -191.228094 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -57.618 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -615.888215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.888215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.630388 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -192.674 Base-Backbone interact. energy: 0.675 local terms energy: -187.201312 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -57.067 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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -610.433352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.433352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.847382 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -181.312 Base-Backbone interact. energy: 2.169 local terms energy: -172.413663 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -52.334 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: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -602.775263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.775263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.565617 (E_RNA) where: Base-Base interactions energy: -422.253 where: short stacking energy: -177.994 Base-Backbone interact. energy: -0.670 local terms energy: -181.642848 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -56.484 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -586.860533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.860533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618658 (E_RNA) where: Base-Base interactions energy: -412.168 where: short stacking energy: -189.399 Base-Backbone interact. energy: -0.257 local terms energy: -179.192836 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -578.070085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.070085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.648602 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -184.777 Base-Backbone interact. energy: -0.112 local terms energy: -176.978994 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -559.010465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.010465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.206547 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -172.274 Base-Backbone interact. energy: 0.357 local terms energy: -167.038206 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -53.411 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -513.174980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.174980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.095438 (E_RNA) where: Base-Base interactions energy: -371.010 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.437 local terms energy: -144.648165 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -542.959918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.959918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.528665 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.264 local terms energy: -160.238869 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.319 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: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -534.608824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.608824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.479469 (E_RNA) where: Base-Base interactions energy: -378.022 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.654 local terms energy: -156.803917 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -50.468 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -630.699246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.699246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.085741 (E_RNA) where: Base-Base interactions energy: -446.381 where: short stacking energy: -182.021 Base-Backbone interact. energy: -0.155 local terms energy: -186.549285 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: 2.386 (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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -618.969527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.969527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.740104 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -182.858 Base-Backbone interact. energy: -0.136 local terms energy: -180.033341 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -55.812 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -602.388006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.388006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.572425 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -174.676 Base-Backbone interact. energy: -0.124 local terms energy: -182.744196 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -56.615 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -589.185614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.185614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.154205 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -181.218 Base-Backbone interact. energy: -0.014 local terms energy: -168.999694 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -56.269 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -586.430140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.430140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.519524 (E_RNA) where: Base-Base interactions energy: -412.987 where: short stacking energy: -187.278 Base-Backbone interact. energy: -0.319 local terms energy: -174.213515 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -575.875051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.594928 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -182.767 Base-Backbone interact. energy: -0.368 local terms energy: -161.131537 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -57.027 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -567.857711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.857711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465760 (E_RNA) where: Base-Base interactions energy: -409.523 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.422 local terms energy: -159.521459 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -53.946 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: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -545.387542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.387542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.315010 (E_RNA) where: Base-Base interactions energy: -375.610 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.721 local terms energy: -170.983392 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -52.126 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: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -520.535710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.535710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.373921 (E_RNA) where: Base-Base interactions energy: -376.888 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.487 local terms energy: -145.998025 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -522.089301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.089301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.959656 (E_RNA) where: Base-Base interactions energy: -365.027 where: short stacking energy: -143.416 Base-Backbone interact. energy: -0.268 local terms energy: -158.665168 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -628.127631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.127631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.915358 (E_RNA) where: Base-Base interactions energy: -443.170 where: short stacking energy: -191.298 Base-Backbone interact. energy: 0.219 local terms energy: -186.964231 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -54.376 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: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -621.834414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.834414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.896752 (E_RNA) where: Base-Base interactions energy: -443.631 where: short stacking energy: -193.700 Base-Backbone interact. energy: -0.168 local terms energy: -179.097002 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -57.504 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: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -614.819054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.819054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.756084 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -183.382 Base-Backbone interact. energy: 1.053 local terms energy: -184.101111 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -55.795 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -597.486636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.486636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.126712 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -174.269 Base-Backbone interact. energy: 0.078 local terms energy: -175.153470 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -56.021 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -590.560536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.515686 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.547 local terms energy: -174.409600 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -586.484204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.484204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527429 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -180.132 Base-Backbone interact. energy: -0.183 local terms energy: -169.464512 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -54.583 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -563.547808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.547808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.852845 (E_RNA) where: Base-Base interactions energy: -413.706 where: short stacking energy: -177.986 Base-Backbone interact. energy: -0.478 local terms energy: -150.669294 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -54.074 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -573.072984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.072984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.552508 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -175.709 Base-Backbone interact. energy: -0.092 local terms energy: -163.974044 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -496.290194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.290194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.826438 (E_RNA) where: Base-Base interactions energy: -347.094 where: short stacking energy: -143.068 Base-Backbone interact. energy: 1.463 local terms energy: -152.196038 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -511.873346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.873346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.594598 (E_RNA) where: Base-Base interactions energy: -364.855 where: short stacking energy: -154.801 Base-Backbone interact. energy: -1.213 local terms energy: -148.526911 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -626.453754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.453754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.389999 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -193.315 Base-Backbone interact. energy: -1.194 local terms energy: -185.107276 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -615.203616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.203616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.338410 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -192.945 Base-Backbone interact. energy: -1.371 local terms energy: -182.927614 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -56.232 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: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -586.038719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.038719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.237803 (E_RNA) where: Base-Base interactions energy: -407.158 where: short stacking energy: -178.428 Base-Backbone interact. energy: -0.599 local terms energy: -180.481228 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -606.378876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.378876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.023185 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -178.117 Base-Backbone interact. energy: -0.380 local terms energy: -180.762638 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -587.505791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.505791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.840181 (E_RNA) where: Base-Base interactions energy: -422.769 where: short stacking energy: -176.077 Base-Backbone interact. energy: -0.482 local terms energy: -165.589225 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -53.868 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -573.191345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.191345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.513741 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.605 local terms energy: -164.988572 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -543.557111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.557111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.447551 (E_RNA) where: Base-Base interactions energy: -390.723 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.002 local terms energy: -155.721766 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -544.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.957294 (E_RNA) where: Base-Base interactions energy: -389.184 where: short stacking energy: -160.978 Base-Backbone interact. energy: -1.020 local terms energy: -156.753923 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -542.448080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.448080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.374886 (E_RNA) where: Base-Base interactions energy: -394.639 where: short stacking energy: -170.749 Base-Backbone interact. energy: 1.751 local terms energy: -151.486726 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -52.674 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: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -487.457807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.457807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.053023 (E_RNA) where: Base-Base interactions energy: -343.059 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.151 local terms energy: -146.843243 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -633.485342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.485342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.500621 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -183.287 Base-Backbone interact. energy: -0.506 local terms energy: -195.849445 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -58.581 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -620.711082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.711082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.360537 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -187.211 Base-Backbone interact. energy: 1.011 local terms energy: -185.507675 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -53.959 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -603.375969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.125705 (E_RNA) where: Base-Base interactions energy: -440.334 where: short stacking energy: -185.726 Base-Backbone interact. energy: -0.469 local terms energy: -164.322575 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -600.896974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.896974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852881 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -185.182 Base-Backbone interact. energy: -0.653 local terms energy: -169.847949 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -56.541 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: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -593.861122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.861122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.070260 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -176.839 Base-Backbone interact. energy: -0.625 local terms energy: -174.242228 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -572.719021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.719021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.531993 (E_RNA) where: Base-Base interactions energy: -394.314 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.423 local terms energy: -180.795237 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -53.645 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -567.535993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.535993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.782358 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.146 local terms energy: -174.113760 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -51.684 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: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -550.261294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.261294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.365896 (E_RNA) where: Base-Base interactions energy: -388.404 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.622 local terms energy: -162.340405 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -519.668032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.668032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.716671 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -153.707 Base-Backbone interact. energy: -2.166 local terms energy: -143.263117 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -516.811034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.811034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.279850 (E_RNA) where: Base-Base interactions energy: -361.242 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.598 local terms energy: -156.440288 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -49.103 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: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -617.914664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.914664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.774381 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -186.514 Base-Backbone interact. energy: -0.447 local terms energy: -185.332650 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -55.442 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -615.957365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.957365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.504056 (E_RNA) where: Base-Base interactions energy: -422.647 where: short stacking energy: -185.520 Base-Backbone interact. energy: -0.277 local terms energy: -194.580504 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -598.896072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.896072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.140599 (E_RNA) where: Base-Base interactions energy: -406.182 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.452 local terms energy: -194.506222 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -54.677 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -602.090813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.090813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.395985 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -181.421 Base-Backbone interact. energy: -0.337 local terms energy: -177.170292 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -56.157 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -600.409465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.409465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063277 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -187.049 Base-Backbone interact. energy: -0.359 local terms energy: -174.697953 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -573.781593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.781593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667671 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -185.855 Base-Backbone interact. energy: -0.264 local terms energy: -165.140080 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -56.736 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: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -547.317778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.317778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284404 (E_RNA) where: Base-Base interactions energy: -391.374 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.234 local terms energy: -156.675974 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -536.622195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.622195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.587129 (E_RNA) where: Base-Base interactions energy: -377.017 where: short stacking energy: -157.716 Base-Backbone interact. energy: -0.069 local terms energy: -160.502052 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -51.649 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: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -530.479894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.479894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.834391 (E_RNA) where: Base-Base interactions energy: -372.609 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.337 local terms energy: -160.888915 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 3.354 (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: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -508.020488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.020488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.282359 (E_RNA) where: Base-Base interactions energy: -372.641 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.368 local terms energy: -137.273003 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -638.708714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.708714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.233525 (E_RNA) where: Base-Base interactions energy: -447.381 where: short stacking energy: -190.614 Base-Backbone interact. energy: -1.009 local terms energy: -191.844164 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -623.191984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.191984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.119971 (E_RNA) where: Base-Base interactions energy: -438.574 where: short stacking energy: -182.062 Base-Backbone interact. energy: -0.256 local terms energy: -186.290425 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -54.841 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -585.735376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.735376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.153460 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -175.116 Base-Backbone interact. energy: -0.159 local terms energy: -170.425343 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -606.919809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.919809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.231069 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -181.065 Base-Backbone interact. energy: -0.165 local terms energy: -181.619250 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -56.703 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: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -579.929108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.929108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.729606 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -171.099 Base-Backbone interact. energy: 0.060 local terms energy: -163.149300 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -51.063 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: 83 Temperature: 1.150000 Total energy: -567.615575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.615575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.151120 (E_RNA) where: Base-Base interactions energy: -406.061 where: short stacking energy: -175.715 Base-Backbone interact. energy: -1.670 local terms energy: -162.420397 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -569.497416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.497416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.127998 (E_RNA) where: Base-Base interactions energy: -403.556 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.672 local terms energy: -166.899525 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -56.487 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: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -553.935667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528338 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -175.100 Base-Backbone interact. energy: -0.001 local terms energy: -159.482155 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -54.822 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: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -529.906775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.906775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.965665 (E_RNA) where: Base-Base interactions energy: -375.124 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.267 local terms energy: -156.575268 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -46.143 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: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -512.247011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.247011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.616997 (E_RNA) where: Base-Base interactions energy: -356.252 where: short stacking energy: -148.508 Base-Backbone interact. energy: -0.237 local terms energy: -159.128456 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -628.097815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.097815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.284580 (E_RNA) where: Base-Base interactions energy: -443.745 where: short stacking energy: -193.752 Base-Backbone interact. energy: -0.532 local terms energy: -186.007251 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -56.625 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -614.362965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.362965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.783057 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -178.695 Base-Backbone interact. energy: -0.653 local terms energy: -184.762985 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -605.562477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.562477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.037896 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -190.136 Base-Backbone interact. energy: -1.382 local terms energy: -178.980842 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -609.386434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.386434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.954283 (E_RNA) where: Base-Base interactions energy: -428.154 where: short stacking energy: -181.606 Base-Backbone interact. energy: -0.013 local terms energy: -183.786770 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -575.965499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.965499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.382719 (E_RNA) where: Base-Base interactions energy: -407.732 where: short stacking energy: -177.046 Base-Backbone interact. energy: -0.061 local terms energy: -170.589376 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -572.251418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.251418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440530 (E_RNA) where: Base-Base interactions energy: -417.215 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.714 local terms energy: -155.512080 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -588.589337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.589337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.624366 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -186.572 Base-Backbone interact. energy: -0.122 local terms energy: -163.484127 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: 2.035 (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: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -541.105972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.105972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.462739 (E_RNA) where: Base-Base interactions energy: -383.058 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.066 local terms energy: -159.338771 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.905 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: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -519.909686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.909686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.606122 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.068 local terms energy: -152.168356 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -46.527 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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -486.362847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.362847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.288652 (E_RNA) where: Base-Base interactions energy: -364.703 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.589 local terms energy: -122.996272 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -630.832990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.832990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.497865 (E_RNA) where: Base-Base interactions energy: -444.904 where: short stacking energy: -190.430 Base-Backbone interact. energy: -0.008 local terms energy: -187.585312 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -620.130300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.130300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.335521 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -182.120 Base-Backbone interact. energy: -0.661 local terms energy: -180.974290 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 2.205 (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: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -600.157731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.157731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.964440 (E_RNA) where: Base-Base interactions energy: -414.439 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.056 local terms energy: -187.470304 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -56.810 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -587.823819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.823819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.426608 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -177.161 Base-Backbone interact. energy: -0.125 local terms energy: -173.990374 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 2.603 (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: 85 Temperature: 1.100000 Total energy: -585.247734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.247734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592803 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -179.446 Base-Backbone interact. energy: -0.155 local terms energy: -165.569066 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -51.770 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: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -578.014666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.014666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.469272 (E_RNA) where: Base-Base interactions energy: -407.933 where: short stacking energy: -174.232 Base-Backbone interact. energy: -0.157 local terms energy: -171.379473 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -55.308 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -570.300931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.300931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.098488 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -177.932 Base-Backbone interact. energy: -0.343 local terms energy: -166.970129 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -542.660225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.660225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.666968 (E_RNA) where: Base-Base interactions energy: -396.417 where: short stacking energy: -170.595 Base-Backbone interact. energy: -0.032 local terms energy: -148.218502 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -497.574204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.574204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.326984 (E_RNA) where: Base-Base interactions energy: -356.283 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.082 local terms energy: -147.962036 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -40.331 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -483.218936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.218936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.167689 (E_RNA) where: Base-Base interactions energy: -344.377 where: short stacking energy: -145.023 Base-Backbone interact. energy: 0.151 local terms energy: -140.942152 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -47.921 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: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -626.006782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.006782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.971750 (E_RNA) where: Base-Base interactions energy: -442.274 where: short stacking energy: -181.229 Base-Backbone interact. energy: -1.286 local terms energy: -184.410918 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -58.213 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -611.635034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.635034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.326989 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -183.637 Base-Backbone interact. energy: 0.085 local terms energy: -178.517565 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -611.613659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.613659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.925711 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -180.349 Base-Backbone interact. energy: -0.001 local terms energy: -186.868487 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -598.976687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015302 (E_RNA) where: Base-Base interactions energy: -435.043 where: short stacking energy: -180.467 Base-Backbone interact. energy: -0.018 local terms energy: -165.954607 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -54.632 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -584.885177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.885177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.800997 (E_RNA) where: Base-Base interactions energy: -419.578 where: short stacking energy: -178.832 Base-Backbone interact. energy: 0.295 local terms energy: -167.517686 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -586.683793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.845933 (E_RNA) where: Base-Base interactions energy: -407.659 where: short stacking energy: -178.975 Base-Backbone interact. energy: 0.283 local terms energy: -180.469188 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -53.701 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: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -557.244041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.244041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.401547 (E_RNA) where: Base-Base interactions energy: -398.977 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.052 local terms energy: -161.372453 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -533.247148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.247148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.035107 (E_RNA) where: Base-Base interactions energy: -389.094 where: short stacking energy: -179.019 Base-Backbone interact. energy: -0.054 local terms energy: -145.886660 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -48.521 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -489.612735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.612735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.082963 (E_RNA) where: Base-Base interactions energy: -351.388 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.326 local terms energy: -139.368307 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -465.583694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.583694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.493745 (E_RNA) where: Base-Base interactions energy: -338.756 where: short stacking energy: -141.064 Base-Backbone interact. energy: -0.743 local terms energy: -132.995193 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -37.595 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: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -635.561204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.561204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.277295 (E_RNA) where: Base-Base interactions energy: -446.185 where: short stacking energy: -189.911 Base-Backbone interact. energy: -0.440 local terms energy: -190.652449 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -59.916 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -623.245028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.245028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.747774 (E_RNA) where: Base-Base interactions energy: -430.682 where: short stacking energy: -188.262 Base-Backbone interact. energy: -0.086 local terms energy: -193.979810 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -55.754 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: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -598.975185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.403651 (E_RNA) where: Base-Base interactions energy: -419.376 where: short stacking energy: -176.174 Base-Backbone interact. energy: -1.366 local terms energy: -179.662175 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -54.569 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: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -599.911957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.911957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.885571 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -184.066 Base-Backbone interact. energy: -0.657 local terms energy: -182.094608 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -56.112 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -585.940085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.565273 (E_RNA) where: Base-Base interactions energy: -428.694 where: short stacking energy: -189.615 Base-Backbone interact. energy: -0.472 local terms energy: -158.398817 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -56.123 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: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -554.048631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.048631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.442307 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -169.477 Base-Backbone interact. energy: 3.059 local terms energy: -160.007544 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -579.157362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.157362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600045 (E_RNA) where: Base-Base interactions energy: -409.691 where: short stacking energy: -179.898 Base-Backbone interact. energy: 1.695 local terms energy: -172.603376 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -530.300380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.300380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.591516 (E_RNA) where: Base-Base interactions energy: -375.185 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.262 local terms energy: -155.145134 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -516.410935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.410935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.672100 (E_RNA) where: Base-Base interactions energy: -366.200 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.413 local terms energy: -151.059689 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -50.107 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: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -440.114373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.114373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.784107 (E_RNA) where: Base-Base interactions energy: -308.576 where: short stacking energy: -135.261 Base-Backbone interact. energy: -0.119 local terms energy: -143.089192 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 11.670 (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: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -621.924573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.924573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.114756 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -181.371 Base-Backbone interact. energy: -0.558 local terms energy: -188.878723 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -615.305378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.305378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.514628 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -188.829 Base-Backbone interact. energy: -1.185 local terms energy: -181.546080 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -602.099503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.099503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.183352 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -174.080 Base-Backbone interact. energy: -0.303 local terms energy: -174.540033 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -52.848 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: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -583.997360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.709491 (E_RNA) where: Base-Base interactions energy: -404.454 where: short stacking energy: -177.833 Base-Backbone interact. energy: -0.681 local terms energy: -180.573995 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -57.346 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: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -597.440792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.440792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.729026 (E_RNA) where: Base-Base interactions energy: -426.736 where: short stacking energy: -178.824 Base-Backbone interact. energy: -0.272 local terms energy: -171.721235 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -56.307 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -559.646310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.646310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.874125 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.842 local terms energy: -156.848900 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -565.989989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.989989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229586 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -182.430 Base-Backbone interact. energy: -0.854 local terms energy: -159.684725 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -55.317 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -534.174184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.174184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.914316 (E_RNA) where: Base-Base interactions energy: -388.062 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.156 local terms energy: -147.697027 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -46.208 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: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -529.498877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.498877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.094475 (E_RNA) where: Base-Base interactions energy: -377.032 where: short stacking energy: -155.894 Base-Backbone interact. energy: 0.764 local terms energy: -154.827294 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -50.554 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -441.442990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.442990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.563033 (E_RNA) where: Base-Base interactions energy: -316.740 where: short stacking energy: -130.091 Base-Backbone interact. energy: -0.082 local terms energy: -127.741523 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -35.768 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: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -629.681406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.681406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.243825 (E_RNA) where: Base-Base interactions energy: -437.123 where: short stacking energy: -194.025 Base-Backbone interact. energy: -0.172 local terms energy: -193.949136 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -57.072 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -610.233477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.233477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.526220 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -189.223 Base-Backbone interact. energy: -0.899 local terms energy: -180.236152 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -58.302 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: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -603.755158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.755158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.360527 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -185.418 Base-Backbone interact. energy: -0.438 local terms energy: -181.121446 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -58.031 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -592.905016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.014079 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -166.659 Base-Backbone interact. energy: 0.610 local terms energy: -171.102441 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: 1.109 (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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -591.376196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.376196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.142188 (E_RNA) where: Base-Base interactions energy: -412.204 where: short stacking energy: -185.653 Base-Backbone interact. energy: -0.004 local terms energy: -180.934094 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -581.326643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.326643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.815537 (E_RNA) where: Base-Base interactions energy: -421.381 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.401 local terms energy: -161.033385 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -51.641 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: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -542.009384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.009384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.270567 (E_RNA) where: Base-Base interactions energy: -383.625 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.020 local terms energy: -160.626032 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -546.085934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.085934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.730613 (E_RNA) where: Base-Base interactions energy: -383.476 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.091 local terms energy: -166.163375 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -557.111859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.111859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.117715 (E_RNA) where: Base-Base interactions energy: -401.961 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.719 local terms energy: -156.438159 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -508.391177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.391177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.244654 (E_RNA) where: Base-Base interactions energy: -361.042 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.194 local terms energy: -148.008550 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -629.498097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.498097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.368637 (E_RNA) where: Base-Base interactions energy: -449.713 where: short stacking energy: -187.717 Base-Backbone interact. energy: -0.035 local terms energy: -181.620581 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -58.527 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: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -616.459157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.459157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.193191 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -192.215 Base-Backbone interact. energy: -0.249 local terms energy: -183.144168 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -57.636 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: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -609.695106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.695106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.614282 (E_RNA) where: Base-Base interactions energy: -433.506 where: short stacking energy: -182.225 Base-Backbone interact. energy: -0.358 local terms energy: -177.750456 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -54.878 Dist. restrs. and SS energy: 1.919 (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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -590.564404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.727297 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -187.995 Base-Backbone interact. energy: -0.336 local terms energy: -168.997287 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -590.608692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.608692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428008 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -181.592 Base-Backbone interact. energy: -0.128 local terms energy: -174.282303 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.986 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: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -573.557843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.557843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.697775 (E_RNA) where: Base-Base interactions energy: -407.774 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.557 local terms energy: -167.367420 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -52.333 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: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -570.326945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.326945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.074895 (E_RNA) where: Base-Base interactions energy: -411.710 where: short stacking energy: -174.209 Base-Backbone interact. energy: -1.051 local terms energy: -161.314145 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -532.631880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.631880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.524055 (E_RNA) where: Base-Base interactions energy: -376.372 where: short stacking energy: -151.208 Base-Backbone interact. energy: 1.898 local terms energy: -159.050046 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -51.206 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: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -524.124574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.124574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.013193 (E_RNA) where: Base-Base interactions energy: -374.215 where: short stacking energy: -152.648 Base-Backbone interact. energy: 0.563 local terms energy: -152.361638 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -47.052 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: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -511.043459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.068802 (E_RNA) where: Base-Base interactions energy: -348.552 where: short stacking energy: -156.240 Base-Backbone interact. energy: -1.245 local terms energy: -163.271926 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -623.798306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.798306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.351893 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -176.239 Base-Backbone interact. energy: -0.828 local terms energy: -187.939367 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -53.150 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: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -623.338092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.338092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.882709 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -176.063 Base-Backbone interact. energy: -0.230 local terms energy: -183.068356 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -609.202854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.202854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.746912 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -185.719 Base-Backbone interact. energy: -0.911 local terms energy: -183.113670 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -55.366 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: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -611.041521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.041521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.341535 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -178.571 Base-Backbone interact. energy: 0.157 local terms energy: -185.117103 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -56.738 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -595.687483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.687483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007636 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -178.845 Base-Backbone interact. energy: 1.985 local terms energy: -168.272238 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -578.269429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.269429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780036 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -174.303 Base-Backbone interact. energy: -0.335 local terms energy: -159.401320 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -52.303 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -579.570751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.570751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.834175 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.529 local terms energy: -150.595512 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -558.687173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.687173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.016827 (E_RNA) where: Base-Base interactions energy: -393.188 where: short stacking energy: -169.493 Base-Backbone interact. energy: -1.334 local terms energy: -167.494637 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 3.330 (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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -524.197419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.197419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.568657 (E_RNA) where: Base-Base interactions energy: -371.173 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.096 local terms energy: -153.299609 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -515.536731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.536731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.947090 (E_RNA) where: Base-Base interactions energy: -368.769 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.438 local terms energy: -148.740124 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -44.360 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: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -625.256760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.256760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.351678 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -184.882 Base-Backbone interact. energy: -0.247 local terms energy: -190.501482 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -56.851 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -620.897833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.897833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.009091 (E_RNA) where: Base-Base interactions energy: -452.226 where: short stacking energy: -190.579 Base-Backbone interact. energy: -0.707 local terms energy: -170.075814 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -52.805 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -603.471310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.471310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094412 (E_RNA) where: Base-Base interactions energy: -422.550 where: short stacking energy: -182.305 Base-Backbone interact. energy: -0.000 local terms energy: -182.544013 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -57.492 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -598.373541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.373541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.259658 (E_RNA) where: Base-Base interactions energy: -422.794 where: short stacking energy: -176.334 Base-Backbone interact. energy: -1.996 local terms energy: -175.469347 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -55.209 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: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -570.549571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.549571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.661688 (E_RNA) where: Base-Base interactions energy: -405.050 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.206 local terms energy: -166.406235 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -564.401898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.401898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.490403 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -173.931 Base-Backbone interact. energy: 0.338 local terms energy: -170.348575 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -53.551 Dist. restrs. and SS energy: 3.089 (S_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: 92 Temperature: 1.200000 Total energy: -550.599653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.599653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514700 (E_RNA) where: Base-Base interactions energy: -392.019 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.807 local terms energy: -159.688339 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -565.928379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.928379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.486718 (E_RNA) where: Base-Base interactions energy: -410.851 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.120 local terms energy: -155.515187 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -517.555145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.555145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.704508 (E_RNA) where: Base-Base interactions energy: -372.148 where: short stacking energy: -145.536 Base-Backbone interact. energy: -0.065 local terms energy: -147.491751 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -502.491189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.491189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.660355 (E_RNA) where: Base-Base interactions energy: -354.341 where: short stacking energy: -143.762 Base-Backbone interact. energy: 0.299 local terms energy: -149.618380 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -640.016063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.016063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.132501 (E_RNA) where: Base-Base interactions energy: -453.254 where: short stacking energy: -177.453 Base-Backbone interact. energy: -0.782 local terms energy: -188.096669 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -54.701 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -614.834469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.834469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.992081 (E_RNA) where: Base-Base interactions energy: -434.051 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.049 local terms energy: -182.892554 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -55.788 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: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -605.906599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.906599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.752426 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -182.473 Base-Backbone interact. energy: -0.870 local terms energy: -173.129479 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -602.001805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.001805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.973726 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -183.054 Base-Backbone interact. energy: -0.806 local terms energy: -172.243222 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -570.429930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.429930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.746872 (E_RNA) where: Base-Base interactions energy: -405.070 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.611 local terms energy: -166.066269 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -56.549 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -574.511479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.511479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.793639 (E_RNA) where: Base-Base interactions energy: -412.315 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.664 local terms energy: -164.814617 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -53.546 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -567.281254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.281254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.862152 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.459 local terms energy: -169.953752 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -54.950 Dist. restrs. and SS energy: 1.581 (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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -539.095084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.095084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.055229 (E_RNA) where: Base-Base interactions energy: -385.394 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.859 local terms energy: -154.801395 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -49.646 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: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -531.894149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.894149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.806636 (E_RNA) where: Base-Base interactions energy: -379.140 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.898 local terms energy: -153.768393 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -518.943332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.943332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.714238 (E_RNA) where: Base-Base interactions energy: -372.567 where: short stacking energy: -159.769 Base-Backbone interact. energy: 1.898 local terms energy: -150.045264 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -46.529 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: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -632.549823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.549823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.024464 (E_RNA) where: Base-Base interactions energy: -446.754 where: short stacking energy: -193.624 Base-Backbone interact. energy: -0.111 local terms energy: -187.159773 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -56.312 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -612.280276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.280276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.164396 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -174.883 Base-Backbone interact. energy: -0.924 local terms energy: -191.155054 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -606.095192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.095192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.502451 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -176.760 Base-Backbone interact. energy: -0.795 local terms energy: -183.163699 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -590.776128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.776128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.987430 (E_RNA) where: Base-Base interactions energy: -419.116 where: short stacking energy: -167.113 Base-Backbone interact. energy: 0.479 local terms energy: -174.349851 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -54.089 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -595.040700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.040700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.566805 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -182.563 Base-Backbone interact. energy: -0.158 local terms energy: -164.242748 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -50.747 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: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -557.193064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.193064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.511169 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.002 local terms energy: -159.580624 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -50.233 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -544.534092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.534092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.176154 (E_RNA) where: Base-Base interactions energy: -382.544 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.654 local terms energy: -166.977223 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -565.745311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.745311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420915 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.484 local terms energy: -159.286179 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 2.676 (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: 94 Temperature: 1.300000 Total energy: -546.955333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.955333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.276427 (E_RNA) where: Base-Base interactions energy: -389.128 where: short stacking energy: -178.215 Base-Backbone interact. energy: -0.098 local terms energy: -160.050578 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -53.879 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -510.718324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.718324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.696334 (E_RNA) where: Base-Base interactions energy: -352.031 where: short stacking energy: -144.923 Base-Backbone interact. energy: 0.315 local terms energy: -161.980804 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -623.526927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.526927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.065971 (E_RNA) where: Base-Base interactions energy: -447.887 where: short stacking energy: -186.442 Base-Backbone interact. energy: -1.037 local terms energy: -176.141981 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -54.346 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: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -613.375187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.375187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.201065 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -179.162 Base-Backbone interact. energy: -0.757 local terms energy: -179.243801 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -610.536016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.536016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.134430 (E_RNA) where: Base-Base interactions energy: -439.932 where: short stacking energy: -191.284 Base-Backbone interact. energy: -0.680 local terms energy: -172.522179 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -591.725138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.725138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.077037 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -190.021 Base-Backbone interact. energy: 0.669 local terms energy: -160.637469 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -55.544 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: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -591.766160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.766160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169279 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -182.626 Base-Backbone interact. energy: -0.383 local terms energy: -182.319253 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -55.233 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: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -574.818826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.818826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.338897 (E_RNA) where: Base-Base interactions energy: -405.614 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.758 local terms energy: -170.967046 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -55.020 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -561.326842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.109356 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.011 local terms energy: -165.876819 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -531.766989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.766989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.909744 (E_RNA) where: Base-Base interactions energy: -368.719 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.010 local terms energy: -165.180553 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -51.183 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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -543.533874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.533874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.434016 (E_RNA) where: Base-Base interactions energy: -392.365 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.320 local terms energy: -152.748673 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -511.205558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.205558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.007952 (E_RNA) where: Base-Base interactions energy: -355.540 where: short stacking energy: -146.276 Base-Backbone interact. energy: -0.643 local terms energy: -157.824898 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -623.078355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.078355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.799635 (E_RNA) where: Base-Base interactions energy: -444.357 where: short stacking energy: -193.564 Base-Backbone interact. energy: -0.172 local terms energy: -180.271037 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -54.786 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: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -618.747684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.747684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.143154 (E_RNA) where: Base-Base interactions energy: -442.414 where: short stacking energy: -179.223 Base-Backbone interact. energy: -0.870 local terms energy: -176.859202 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -54.248 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -601.158917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.158917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.313189 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -179.068 Base-Backbone interact. energy: -1.331 local terms energy: -178.275131 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -53.529 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: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -589.894598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.894598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476992 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -177.544 Base-Backbone interact. energy: -1.211 local terms energy: -165.417857 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -54.315 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -595.436325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.408534 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -183.592 Base-Backbone interact. energy: -0.420 local terms energy: -174.200655 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -54.025 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -576.058787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.058787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648905 (E_RNA) where: Base-Base interactions energy: -403.887 where: short stacking energy: -182.297 Base-Backbone interact. energy: -0.859 local terms energy: -173.902437 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -590.015284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.015284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.166707 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -183.840 Base-Backbone interact. energy: -1.019 local terms energy: -172.403039 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -558.108443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.108443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.471521 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -179.685 Base-Backbone interact. energy: 1.967 local terms energy: -160.437504 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -532.993523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.993523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.750809 (E_RNA) where: Base-Base interactions energy: -377.602 where: short stacking energy: -158.671 Base-Backbone interact. energy: -1.527 local terms energy: -155.620939 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -530.684448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.684448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.040133 (E_RNA) where: Base-Base interactions energy: -375.601 where: short stacking energy: -159.957 Base-Backbone interact. energy: 0.188 local terms energy: -157.626976 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -624.851466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.851466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.219416 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -185.098 Base-Backbone interact. energy: -0.059 local terms energy: -186.542127 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -618.911434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.911434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.944466 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -190.195 Base-Backbone interact. energy: 0.671 local terms energy: -188.040531 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -606.937116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.937116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910171 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -179.319 Base-Backbone interact. energy: -1.098 local terms energy: -181.338024 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -590.912703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.863806 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -179.113 Base-Backbone interact. energy: -0.661 local terms energy: -163.083777 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -590.917777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416053 (E_RNA) where: Base-Base interactions energy: -421.568 where: short stacking energy: -179.174 Base-Backbone interact. energy: -0.139 local terms energy: -171.709062 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -581.152305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.152305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804007 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.071 local terms energy: -174.267518 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 2.652 (S_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: 97 Temperature: 1.200000 Total energy: -567.123572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.123572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.732562 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -167.626 Base-Backbone interact. energy: -1.648 local terms energy: -167.684148 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -553.296502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.296502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.148331 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.076 local terms energy: -157.431840 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -539.492372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.492372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.712362 (E_RNA) where: Base-Base interactions energy: -387.296 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.073 local terms energy: -152.342601 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -508.441930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.441930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.332990 (E_RNA) where: Base-Base interactions energy: -360.093 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.026 local terms energy: -150.214091 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -627.470014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.470014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.289972 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -189.200 Base-Backbone interact. energy: -0.073 local terms energy: -190.327436 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -617.900179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.900179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.275442 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -191.730 Base-Backbone interact. energy: 0.200 local terms energy: -183.933161 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -56.642 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -617.415141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.415141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.681818 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -178.248 Base-Backbone interact. energy: -0.583 local terms energy: -182.636246 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -602.482420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.482420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.521699 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -189.060 Base-Backbone interact. energy: -0.721 local terms energy: -181.990925 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -57.840 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -592.893018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.893018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.018291 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -179.347 Base-Backbone interact. energy: -0.135 local terms energy: -181.237818 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -57.753 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: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -560.575807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.361820 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.009 local terms energy: -147.712941 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -550.632501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.632501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.032700 (E_RNA) where: Base-Base interactions energy: -392.096 where: short stacking energy: -147.016 Base-Backbone interact. energy: -0.473 local terms energy: -160.462992 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -552.098124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.098124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.571710 (E_RNA) where: Base-Base interactions energy: -397.136 where: short stacking energy: -168.044 Base-Backbone interact. energy: 0.196 local terms energy: -157.631631 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -525.425626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.425626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.954253 (E_RNA) where: Base-Base interactions energy: -372.066 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.877 local terms energy: -154.011159 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -52.148 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: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -496.921921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.921921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.993734 (E_RNA) where: Base-Base interactions energy: -355.631 where: short stacking energy: -147.810 Base-Backbone interact. energy: 0.302 local terms energy: -143.664808 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -627.606110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.606110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.816925 (E_RNA) where: Base-Base interactions energy: -437.114 where: short stacking energy: -182.074 Base-Backbone interact. energy: -0.979 local terms energy: -192.724013 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -617.621308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.621308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.253754 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -189.612 Base-Backbone interact. energy: -0.169 local terms energy: -182.817328 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -58.286 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -611.962604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.962604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.766543 (E_RNA) where: Base-Base interactions energy: -443.323 where: short stacking energy: -182.131 Base-Backbone interact. energy: 1.127 local terms energy: -171.570340 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -591.812009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.812009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.504744 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -180.776 Base-Backbone interact. energy: -0.002 local terms energy: -172.455440 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -584.352251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.352251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.020169 (E_RNA) where: Base-Base interactions energy: -404.009 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.301 local terms energy: -181.710488 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -56.364 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: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -567.937874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.937874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.149282 (E_RNA) where: Base-Base interactions energy: -395.637 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.935 local terms energy: -173.576537 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -568.005684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.005684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.444678 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -175.810 Base-Backbone interact. energy: -0.494 local terms energy: -157.503728 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -53.401 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -556.847873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.847873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.563344 (E_RNA) where: Base-Base interactions energy: -397.470 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.368 local terms energy: -160.725405 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -52.735 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -510.666124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.666124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.872055 (E_RNA) where: Base-Base interactions energy: -357.025 where: short stacking energy: -153.994 Base-Backbone interact. energy: 0.150 local terms energy: -156.997678 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -469.509743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.509743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.631188 (E_RNA) where: Base-Base interactions energy: -340.988 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.008 local terms energy: -132.635053 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -630.135565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.135565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.108967 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -182.699 Base-Backbone interact. energy: -0.008 local terms energy: -191.014686 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -56.679 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: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -613.212276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.212276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.326926 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -193.653 Base-Backbone interact. energy: -0.505 local terms energy: -183.354366 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -610.488008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.488008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.171912 (E_RNA) where: Base-Base interactions energy: -427.025 where: short stacking energy: -184.379 Base-Backbone interact. energy: 0.782 local terms energy: -185.929407 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -608.975985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.975985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.358353 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -179.426 Base-Backbone interact. energy: -0.079 local terms energy: -178.813122 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -54.222 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -585.443924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.443924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167674 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.200 local terms energy: -179.127815 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -52.677 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -571.580294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.580294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224668 (E_RNA) where: Base-Base interactions energy: -404.840 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.326 local terms energy: -169.059329 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -54.782 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: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -563.867894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.867894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.970694 (E_RNA) where: Base-Base interactions energy: -387.390 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.806 local terms energy: -177.774402 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -556.783974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.783974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.828675 (E_RNA) where: Base-Base interactions energy: -393.163 where: short stacking energy: -160.203 Base-Backbone interact. energy: -1.295 local terms energy: -164.371065 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -47.313 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: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -508.784851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.784851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.666916 (E_RNA) where: Base-Base interactions energy: -366.704 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.271 local terms energy: -143.692035 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -47.229 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -516.088569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.088569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.701480 (E_RNA) where: Base-Base interactions energy: -361.222 where: short stacking energy: -152.477 Base-Backbone interact. energy: 0.813 local terms energy: -157.291908 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.618 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: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -611.557326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.557326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.611344 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -191.370 Base-Backbone interact. energy: -0.072 local terms energy: -181.908292 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: 2.054 (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: 101 Temperature: 0.950000 Total energy: -619.666101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.666101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.752772 (E_RNA) where: Base-Base interactions energy: -437.979 where: short stacking energy: -181.216 Base-Backbone interact. energy: -0.685 local terms energy: -184.088924 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -593.698118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.700902 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -186.815 Base-Backbone interact. energy: 0.138 local terms energy: -178.784044 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 2.003 (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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -596.265496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.265496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033056 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -177.470 Base-Backbone interact. energy: -0.613 local terms energy: -186.444031 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -58.010 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -587.233163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.233163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449037 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -173.624 Base-Backbone interact. energy: -0.089 local terms energy: -178.148542 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -56.270 Dist. restrs. and SS energy: 2.216 (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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -576.375018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.735234 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -179.729 Base-Backbone interact. energy: 1.467 local terms energy: -156.908508 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -53.856 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: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -559.454906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.454906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.711385 (E_RNA) where: Base-Base interactions energy: -395.101 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.222 local terms energy: -166.387576 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -541.569084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.569084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.078468 (E_RNA) where: Base-Base interactions energy: -377.469 where: short stacking energy: -148.933 Base-Backbone interact. energy: -0.835 local terms energy: -165.773718 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -541.904603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.904603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.116836 (E_RNA) where: Base-Base interactions energy: -384.125 where: short stacking energy: -155.017 Base-Backbone interact. energy: -1.106 local terms energy: -157.885064 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -521.385514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.385514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.938298 (E_RNA) where: Base-Base interactions energy: -372.638 where: short stacking energy: -160.979 Base-Backbone interact. energy: -1.229 local terms energy: -152.072226 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 4.553 (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: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -625.352527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.352527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.818635 (E_RNA) where: Base-Base interactions energy: -436.586 where: short stacking energy: -196.675 Base-Backbone interact. energy: -0.009 local terms energy: -190.223949 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -58.073 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: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -618.622287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.622287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.579083 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -179.300 Base-Backbone interact. energy: -0.723 local terms energy: -181.662200 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -58.833 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -610.986902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.986902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.972492 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -191.766 Base-Backbone interact. energy: -0.791 local terms energy: -176.455387 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -57.937 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -601.803544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.803544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.468607 (E_RNA) where: Base-Base interactions energy: -417.433 where: short stacking energy: -191.960 Base-Backbone interact. energy: -0.212 local terms energy: -185.823548 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -580.858186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.858186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.255306 (E_RNA) where: Base-Base interactions energy: -421.462 where: short stacking energy: -175.081 Base-Backbone interact. energy: -0.601 local terms energy: -161.191670 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -586.505672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.505672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538343 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.039 local terms energy: -167.898737 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -571.340065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.340065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.709328 (E_RNA) where: Base-Base interactions energy: -391.319 where: short stacking energy: -172.977 Base-Backbone interact. energy: -0.135 local terms energy: -182.255569 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -53.493 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: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -537.873875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.873875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.665252 (E_RNA) where: Base-Base interactions energy: -368.754 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.311 local terms energy: -171.600389 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -540.380159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.380159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.874879 (E_RNA) where: Base-Base interactions energy: -382.660 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.019 local terms energy: -160.195874 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -53.203 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -513.099753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.099753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.591717 (E_RNA) where: Base-Base interactions energy: -358.084 where: short stacking energy: -155.456 Base-Backbone interact. energy: 2.182 local terms energy: -158.689616 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -622.745574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.745574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.251802 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -187.299 Base-Backbone interact. energy: -0.702 local terms energy: -189.267120 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -58.444 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -618.233364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.233364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.260377 (E_RNA) where: Base-Base interactions energy: -439.156 where: short stacking energy: -178.437 Base-Backbone interact. energy: -0.010 local terms energy: -180.094989 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -605.219921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.219921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.915019 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -189.395 Base-Backbone interact. energy: -0.782 local terms energy: -183.953979 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -58.144 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: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -584.068169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.068169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.555155 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.182 local terms energy: -172.131414 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -580.914662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.914662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.426868 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -181.418 Base-Backbone interact. energy: -0.029 local terms energy: -171.141166 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -53.739 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -587.320426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.320426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.985693 (E_RNA) where: Base-Base interactions energy: -414.732 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.136 local terms energy: -174.117476 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -574.100286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.100286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.194947 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -174.574 Base-Backbone interact. energy: -0.212 local terms energy: -167.163783 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -54.726 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: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -540.787804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.787804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.409566 (E_RNA) where: Base-Base interactions energy: -387.343 where: short stacking energy: -165.338 Base-Backbone interact. energy: -1.150 local terms energy: -154.917235 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -508.669011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.669011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.043605 (E_RNA) where: Base-Base interactions energy: -361.475 where: short stacking energy: -155.271 Base-Backbone interact. energy: 1.342 local terms energy: -149.910089 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -521.693693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.693693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.731679 (E_RNA) where: Base-Base interactions energy: -378.398 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.882 local terms energy: -144.452058 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -46.297 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: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -627.806796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.806796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.043448 (E_RNA) where: Base-Base interactions energy: -457.532 where: short stacking energy: -195.075 Base-Backbone interact. energy: -0.568 local terms energy: -171.943234 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -615.630761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.630761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.609818 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -179.539 Base-Backbone interact. energy: -0.245 local terms energy: -187.726938 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -58.221 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: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -603.065253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.065253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.804566 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -178.518 Base-Backbone interact. energy: 1.201 local terms energy: -173.720456 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -594.315430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.239943 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -176.649 Base-Backbone interact. energy: -0.027 local terms energy: -177.196146 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -54.670 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -593.107618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.107618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.495708 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.350 local terms energy: -177.010466 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: 2.388 (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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -582.345974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.345974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.008835 (E_RNA) where: Base-Base interactions energy: -409.345 where: short stacking energy: -178.479 Base-Backbone interact. energy: -0.098 local terms energy: -174.566047 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -54.303 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -581.130441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.130441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.074633 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -187.346 Base-Backbone interact. energy: -0.453 local terms energy: -162.410705 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -55.745 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: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -548.199276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.199276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.566222 (E_RNA) where: Base-Base interactions energy: -393.697 where: short stacking energy: -172.036 Base-Backbone interact. energy: -0.741 local terms energy: -159.128669 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -521.513594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.513594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.850685 (E_RNA) where: Base-Base interactions energy: -364.423 where: short stacking energy: -147.412 Base-Backbone interact. energy: -0.486 local terms energy: -158.941121 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -49.798 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: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -487.087543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.087543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.705325 (E_RNA) where: Base-Base interactions energy: -353.346 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.130 local terms energy: -135.228709 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -39.191 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: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -624.042634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.042634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.607551 (E_RNA) where: Base-Base interactions energy: -442.503 where: short stacking energy: -187.333 Base-Backbone interact. energy: -0.189 local terms energy: -182.915072 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -58.741 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: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -620.461579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.461579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.578738 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -185.753 Base-Backbone interact. energy: -0.468 local terms energy: -181.489731 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -56.481 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -605.082206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.082206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.913048 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -197.330 Base-Backbone interact. energy: 0.590 local terms energy: -180.826203 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -606.157688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.157688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.472375 (E_RNA) where: Base-Base interactions energy: -437.131 where: short stacking energy: -178.122 Base-Backbone interact. energy: 0.228 local terms energy: -171.569320 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -54.530 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -585.139513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.139513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056637 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -187.770 Base-Backbone interact. energy: -0.010 local terms energy: -161.463831 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -576.966910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.966910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.878755 (E_RNA) where: Base-Base interactions energy: -411.112 where: short stacking energy: -164.288 Base-Backbone interact. energy: 2.520 local terms energy: -169.286327 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -575.729526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.729526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.696955 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.303 local terms energy: -170.279472 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -55.238 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: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -550.621621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.621621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.155435 (E_RNA) where: Base-Base interactions energy: -377.388 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.532 local terms energy: -174.235319 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -55.460 Dist. restrs. and SS energy: 1.534 (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: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -535.807917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.807917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.575529 (E_RNA) where: Base-Base interactions energy: -390.428 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.301 local terms energy: -146.845946 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -501.272354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.272354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.661593 (E_RNA) where: Base-Base interactions energy: -350.720 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.180 local terms energy: -152.762169 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -46.135 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: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -618.676480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.676480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.043794 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -187.126 Base-Backbone interact. energy: -0.002 local terms energy: -188.702063 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -59.373 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -615.128782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.128782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.087282 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -182.727 Base-Backbone interact. energy: -0.006 local terms energy: -188.761236 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -57.593 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -607.518283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.518283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.750081 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -183.152 Base-Backbone interact. energy: 0.468 local terms energy: -184.643368 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -54.770 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: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -587.780031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.780031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.824401 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -179.060 Base-Backbone interact. energy: -0.845 local terms energy: -165.796814 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -584.794539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.794539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.901005 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -174.857 Base-Backbone interact. energy: -0.303 local terms energy: -175.690376 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -579.570864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.570864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.895472 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -175.503 Base-Backbone interact. energy: -0.006 local terms energy: -164.080036 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 1.325 (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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -573.116010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.116010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.720279 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.641 local terms energy: -163.817811 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -53.875 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: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -558.292866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.292866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.095392 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -173.292 Base-Backbone interact. energy: -1.387 local terms energy: -152.517240 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -54.470 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -547.457472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.457472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.408362 (E_RNA) where: Base-Base interactions energy: -393.908 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.659 local terms energy: -153.841995 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -519.027612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.027612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.204355 (E_RNA) where: Base-Base interactions energy: -370.754 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.957 local terms energy: -150.493044 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -625.812418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.812418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.926771 (E_RNA) where: Base-Base interactions energy: -435.395 where: short stacking energy: -183.202 Base-Backbone interact. energy: -0.677 local terms energy: -191.853851 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -58.593 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: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -615.648047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.648047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.275673 (E_RNA) where: Base-Base interactions energy: -441.791 where: short stacking energy: -184.374 Base-Backbone interact. energy: -0.147 local terms energy: -174.337393 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -54.621 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -612.876527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.876527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.878347 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -183.734 Base-Backbone interact. energy: -1.550 local terms energy: -181.027497 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -56.165 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -589.972317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.972317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425229 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -189.158 Base-Backbone interact. energy: -0.558 local terms energy: -170.617616 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -585.106690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.106690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.649104 (E_RNA) where: Base-Base interactions energy: -407.830 where: short stacking energy: -181.853 Base-Backbone interact. energy: -0.178 local terms energy: -178.640248 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -56.711 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: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -577.291238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.291238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.600795 (E_RNA) where: Base-Base interactions energy: -406.615 where: short stacking energy: -169.660 Base-Backbone interact. energy: -1.219 local terms energy: -170.766611 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -53.814 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -549.582491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.582491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.093378 (E_RNA) where: Base-Base interactions energy: -397.034 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.201 local terms energy: -154.858277 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -49.412 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: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -547.015941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.015941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847409 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.474 local terms energy: -155.345417 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -521.488198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.488198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.907581 (E_RNA) where: Base-Base interactions energy: -371.530 where: short stacking energy: -139.082 Base-Backbone interact. energy: 2.292 local terms energy: -153.669455 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -480.730688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.730688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.343638 (E_RNA) where: Base-Base interactions energy: -352.221 where: short stacking energy: -139.505 Base-Backbone interact. energy: -0.594 local terms energy: -130.528829 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -624.387695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.387695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.915709 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -192.498 Base-Backbone interact. energy: -0.241 local terms energy: -185.895540 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -56.144 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -620.135628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.135628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.041206 (E_RNA) where: Base-Base interactions energy: -443.084 where: short stacking energy: -188.856 Base-Backbone interact. energy: -0.603 local terms energy: -179.354135 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -58.201 Dist. restrs. and SS energy: 2.906 (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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -609.955337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.955337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.174679 (E_RNA) where: Base-Base interactions energy: -437.007 where: short stacking energy: -190.838 Base-Backbone interact. energy: -0.790 local terms energy: -173.378555 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -589.505631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.505631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.454364 (E_RNA) where: Base-Base interactions energy: -415.452 where: short stacking energy: -175.262 Base-Backbone interact. energy: -0.274 local terms energy: -175.728277 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -53.443 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -580.874282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.874282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.892721 (E_RNA) where: Base-Base interactions energy: -403.756 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.873 local terms energy: -178.263276 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -568.646164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.969532 (E_RNA) where: Base-Base interactions energy: -409.857 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.637 local terms energy: -161.476013 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -53.949 Dist. restrs. and SS energy: 3.323 (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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -563.679387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.679387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174043 (E_RNA) where: Base-Base interactions energy: -393.740 where: short stacking energy: -167.117 Base-Backbone interact. energy: -1.115 local terms energy: -170.318394 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -548.755385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.755385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.397845 (E_RNA) where: Base-Base interactions energy: -393.380 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.586 local terms energy: -156.431891 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -532.074682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.074682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.059009 (E_RNA) where: Base-Base interactions energy: -375.591 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.232 local terms energy: -158.236477 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -509.745801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.745801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.843725 (E_RNA) where: Base-Base interactions energy: -361.716 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.196 local terms energy: -149.931503 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -627.434590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.434590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.850818 (E_RNA) where: Base-Base interactions energy: -444.871 where: short stacking energy: -187.747 Base-Backbone interact. energy: -0.165 local terms energy: -183.815223 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -622.437307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.437307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.010242 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -185.608 Base-Backbone interact. energy: -0.362 local terms energy: -187.018448 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -613.038214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.038214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.978196 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -187.493 Base-Backbone interact. energy: -0.162 local terms energy: -180.421249 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -58.679 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -595.072841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.571714 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -181.026 Base-Backbone interact. energy: -0.045 local terms energy: -182.410315 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -603.977710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.977710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330369 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -183.180 Base-Backbone interact. energy: -0.002 local terms energy: -185.641241 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -56.923 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -567.356258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.356258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.100412 (E_RNA) where: Base-Base interactions energy: -409.324 where: short stacking energy: -174.169 Base-Backbone interact. energy: -0.039 local terms energy: -160.737624 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -56.704 Dist. restrs. and SS energy: 2.744 (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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -568.350448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.350448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.274077 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -176.051 Base-Backbone interact. energy: -0.418 local terms energy: -160.655509 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -535.400412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.400412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.883397 (E_RNA) where: Base-Base interactions energy: -385.178 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.312 local terms energy: -151.393176 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -51.165 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: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -534.595655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.595655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.794794 (E_RNA) where: Base-Base interactions energy: -397.433 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.911 local terms energy: -138.450846 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -45.539 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: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -494.976084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.976084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.893847 (E_RNA) where: Base-Base interactions energy: -365.266 where: short stacking energy: -148.495 Base-Backbone interact. energy: -0.403 local terms energy: -130.224508 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -38.205 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: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -632.118112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.118112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.693395 (E_RNA) where: Base-Base interactions energy: -446.637 where: short stacking energy: -186.574 Base-Backbone interact. energy: -0.916 local terms energy: -187.139714 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -56.595 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: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -613.887824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.887824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.356933 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -193.405 Base-Backbone interact. energy: -0.167 local terms energy: -174.235624 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -57.119 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: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -614.994583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.994583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.474890 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -187.829 Base-Backbone interact. energy: -0.252 local terms energy: -181.713947 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -55.933 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: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -599.938801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.938801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.152849 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -188.579 Base-Backbone interact. energy: -1.122 local terms energy: -177.318664 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -56.770 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: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -593.500734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.500734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.255751 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -186.518 Base-Backbone interact. energy: -0.485 local terms energy: -177.072104 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: 1.755 (S_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: 110 Temperature: 1.150000 Total energy: -577.183606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.183606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.685775 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -164.918 Base-Backbone interact. energy: 1.212 local terms energy: -180.933851 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -56.257 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: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -542.924472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.924472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.365609 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -156.811 Base-Backbone interact. energy: -1.118 local terms energy: -151.960365 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -46.674 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: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -553.347901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.347901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.325424 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.826 local terms energy: -166.986626 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -521.638608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.638608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.059886 (E_RNA) where: Base-Base interactions energy: -383.286 where: short stacking energy: -172.857 Base-Backbone interact. energy: -1.273 local terms energy: -138.500630 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -499.745700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.745700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.047695 (E_RNA) where: Base-Base interactions energy: -364.844 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.246 local terms energy: -136.958317 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -633.411348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.411348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.079557 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -185.237 Base-Backbone interact. energy: -0.081 local terms energy: -197.647712 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -629.759779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.759779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.273865 (E_RNA) where: Base-Base interactions energy: -442.748 where: short stacking energy: -180.024 Base-Backbone interact. energy: -0.009 local terms energy: -188.516072 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -56.952 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -611.125636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.125636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.669230 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -190.317 Base-Backbone interact. energy: -0.592 local terms energy: -180.229649 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -53.735 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: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -595.569409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.569409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.866247 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -182.122 Base-Backbone interact. energy: 1.300 local terms energy: -168.982044 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -55.847 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: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -594.051312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.051312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.465619 (E_RNA) where: Base-Base interactions energy: -419.212 where: short stacking energy: -181.766 Base-Backbone interact. energy: -0.946 local terms energy: -175.307194 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -54.062 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: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -568.658083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.658083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.331385 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -174.161 Base-Backbone interact. energy: -1.069 local terms energy: -165.633433 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -53.666 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -534.866989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.866989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.804534 (E_RNA) where: Base-Base interactions energy: -387.970 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.640 local terms energy: -148.194765 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -553.503338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.503338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.518112 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.080 local terms energy: -159.917121 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -53.780 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: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -562.652168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.591446 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -178.354 Base-Backbone interact. energy: -0.234 local terms energy: -169.396564 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: 2.939 (S_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: 111 Temperature: 1.350000 Total energy: -507.376423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.376423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.067988 (E_RNA) where: Base-Base interactions energy: -368.190 where: short stacking energy: -149.830 Base-Backbone interact. energy: -2.450 local terms energy: -140.427939 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -627.885879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.885879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.562740 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -194.786 Base-Backbone interact. energy: -1.179 local terms energy: -188.047542 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -614.940001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.940001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.330515 (E_RNA) where: Base-Base interactions energy: -440.379 where: short stacking energy: -180.290 Base-Backbone interact. energy: -0.568 local terms energy: -175.383473 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -56.330 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -607.815630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.815630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.245175 (E_RNA) where: Base-Base interactions energy: -437.589 where: short stacking energy: -187.114 Base-Backbone interact. energy: -0.002 local terms energy: -171.653812 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -52.149 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -597.635999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.635999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.012502 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -178.913 Base-Backbone interact. energy: -0.244 local terms energy: -173.487946 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -54.900 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: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -587.270941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.092408 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -179.461 Base-Backbone interact. energy: -0.010 local terms energy: -179.957970 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -569.869159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.119883 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -165.840 Base-Backbone interact. energy: -1.585 local terms energy: -164.636749 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -51.886 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: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -556.651004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.651004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.534422 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.092 local terms energy: -152.102186 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -53.401 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -530.436834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.436834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.257384 (E_RNA) where: Base-Base interactions energy: -376.028 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.874 local terms energy: -155.355088 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -522.677703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.677703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.723714 (E_RNA) where: Base-Base interactions energy: -366.780 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.226 local terms energy: -158.717817 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 3.046 (S_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: 112 Temperature: 1.350000 Total energy: -496.464140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.464140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.963232 (E_RNA) where: Base-Base interactions energy: -364.157 where: short stacking energy: -142.367 Base-Backbone interact. energy: -0.259 local terms energy: -133.547571 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -37.366 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -631.873957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.873957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.124048 (E_RNA) where: Base-Base interactions energy: -451.734 where: short stacking energy: -187.034 Base-Backbone interact. energy: -0.022 local terms energy: -182.367467 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -613.703008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.703008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.047996 (E_RNA) where: Base-Base interactions energy: -434.894 where: short stacking energy: -195.955 Base-Backbone interact. energy: -0.901 local terms energy: -180.252622 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -54.679 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: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -605.291713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.291713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.941069 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -177.607 Base-Backbone interact. energy: 0.468 local terms energy: -178.576894 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -594.747136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.747136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.835283 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -180.773 Base-Backbone interact. energy: -0.733 local terms energy: -175.795642 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -596.187148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.187148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.169956 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -180.100 Base-Backbone interact. energy: -1.535 local terms energy: -173.426044 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -58.093 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: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -591.451264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.451264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.015027 (E_RNA) where: Base-Base interactions energy: -412.442 where: short stacking energy: -183.993 Base-Backbone interact. energy: -0.001 local terms energy: -181.571879 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -563.028707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.028707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.553032 (E_RNA) where: Base-Base interactions energy: -405.075 where: short stacking energy: -176.450 Base-Backbone interact. energy: -1.143 local terms energy: -160.335108 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -544.011145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.011145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.647312 (E_RNA) where: Base-Base interactions energy: -378.561 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.261 local terms energy: -166.825353 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -54.407 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -530.817918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.817918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.665931 (E_RNA) where: Base-Base interactions energy: -380.201 where: short stacking energy: -156.324 Base-Backbone interact. energy: 2.926 local terms energy: -156.390701 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 2.848 (S_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: 113 Temperature: 1.350000 Total energy: -491.931435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.931435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.682403 (E_RNA) where: Base-Base interactions energy: -356.744 where: short stacking energy: -132.883 Base-Backbone interact. energy: -0.576 local terms energy: -136.362273 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -614.230000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.230000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.388674 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -180.238 Base-Backbone interact. energy: -0.526 local terms energy: -178.326047 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -605.143914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.143914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.648671 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -188.256 Base-Backbone interact. energy: -0.827 local terms energy: -174.441100 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -611.850884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.850884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.155481 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -178.416 Base-Backbone interact. energy: -0.453 local terms energy: -181.432046 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -606.709464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.709464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.151721 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -176.018 Base-Backbone interact. energy: 0.343 local terms energy: -183.037868 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -593.546143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.546143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524315 (E_RNA) where: Base-Base interactions energy: -416.360 where: short stacking energy: -179.219 Base-Backbone interact. energy: 0.339 local terms energy: -179.503109 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -55.356 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -582.392017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.392017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.157463 (E_RNA) where: Base-Base interactions energy: -416.161 where: short stacking energy: -178.682 Base-Backbone interact. energy: -0.874 local terms energy: -167.123215 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -54.338 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -546.287893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.287893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010384 (E_RNA) where: Base-Base interactions energy: -383.617 where: short stacking energy: -166.267 Base-Backbone interact. energy: 1.146 local terms energy: -166.539058 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -49.891 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: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -559.439728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.439728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.695875 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.081 local terms energy: -158.786748 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 3.256 (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: 114 Temperature: 1.300000 Total energy: -546.040740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.040740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.007658 (E_RNA) where: Base-Base interactions energy: -381.425 where: short stacking energy: -162.344 Base-Backbone interact. energy: -1.196 local terms energy: -166.386613 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -494.073593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.073593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.961570 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.317 local terms energy: -132.940995 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -625.882512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.882512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.210221 (E_RNA) where: Base-Base interactions energy: -438.804 where: short stacking energy: -187.759 Base-Backbone interact. energy: -0.422 local terms energy: -188.984223 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -56.851 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: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -622.356928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.356928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.349342 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -180.842 Base-Backbone interact. energy: -0.202 local terms energy: -188.497498 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -606.037983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.037983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.951440 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -181.034 Base-Backbone interact. energy: -0.659 local terms energy: -172.901044 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -54.426 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: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -590.502932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.502932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.020296 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -187.647 Base-Backbone interact. energy: -0.717 local terms energy: -178.028475 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.199 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: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -588.542441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.542441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630944 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.313 local terms energy: -162.458503 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -53.516 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -576.881467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.881467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.815181 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -176.001 Base-Backbone interact. energy: -0.716 local terms energy: -175.709280 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -55.534 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: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -571.166983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.316456 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -177.800 Base-Backbone interact. energy: 3.142 local terms energy: -174.581760 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -534.958572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.958572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.064440 (E_RNA) where: Base-Base interactions energy: -386.483 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.585 local terms energy: -149.996359 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -543.929375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.929375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.863586 (E_RNA) where: Base-Base interactions energy: -390.719 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.194 local terms energy: -154.950398 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -55.065 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: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -496.856367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.856367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.339960 (E_RNA) where: Base-Base interactions energy: -365.654 where: short stacking energy: -150.173 Base-Backbone interact. energy: 0.721 local terms energy: -135.406874 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -618.966130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.966130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.816406 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -182.674 Base-Backbone interact. energy: -0.522 local terms energy: -175.166155 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -611.625619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.625619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.343878 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -179.510 Base-Backbone interact. energy: -0.795 local terms energy: -186.596620 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -54.857 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -605.556560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.556560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.422944 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -190.274 Base-Backbone interact. energy: -0.228 local terms energy: -182.458813 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -600.352761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.352761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.823545 (E_RNA) where: Base-Base interactions energy: -432.857 where: short stacking energy: -182.333 Base-Backbone interact. energy: 2.881 local terms energy: -172.847988 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -599.013536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.013536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.714809 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -177.802 Base-Backbone interact. energy: -0.423 local terms energy: -178.873206 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -54.665 Dist. restrs. and SS energy: 2.701 (S_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: -564.195480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.195480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.664882 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.887 local terms energy: -165.554072 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -51.821 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: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -556.204434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.204434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.604492 (E_RNA) where: Base-Base interactions energy: -395.034 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.592 local terms energy: -161.977986 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -574.978290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.978290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.435380 (E_RNA) where: Base-Base interactions energy: -408.858 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.033 local terms energy: -167.544038 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -54.437 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: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -538.790242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.790242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.313417 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -172.241 Base-Backbone interact. energy: 1.542 local terms energy: -140.450744 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -50.812 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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -487.113183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.113183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.390735 (E_RNA) where: Base-Base interactions energy: -338.279 where: short stacking energy: -129.636 Base-Backbone interact. energy: -1.110 local terms energy: -148.001912 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -623.312264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.312264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.973615 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -186.293 Base-Backbone interact. energy: -0.926 local terms energy: -183.660563 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -613.967539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.967539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.675731 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -182.145 Base-Backbone interact. energy: -0.740 local terms energy: -186.112991 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -56.491 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -600.608101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.364471 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -179.964 Base-Backbone interact. energy: -0.510 local terms energy: -176.523116 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -602.884483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.884483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.545030 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -180.551 Base-Backbone interact. energy: -0.255 local terms energy: -171.695396 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -57.304 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -580.588301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.588301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056147 (E_RNA) where: Base-Base interactions energy: -414.538 where: short stacking energy: -182.260 Base-Backbone interact. energy: -0.212 local terms energy: -167.306019 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -55.784 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -579.119657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.119657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.600464 (E_RNA) where: Base-Base interactions energy: -409.005 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.576 local terms energy: -170.019694 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -575.937694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.937694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.754829 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -179.318 Base-Backbone interact. energy: -0.925 local terms energy: -160.518484 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -558.168811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.168811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718292 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -178.917 Base-Backbone interact. energy: -0.560 local terms energy: -172.498044 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -52.470 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: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -512.384120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.384120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.533373 (E_RNA) where: Base-Base interactions energy: -375.864 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.013 local terms energy: -137.656242 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -41.094 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -504.355047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.355047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.018588 (E_RNA) where: Base-Base interactions energy: -373.859 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.754 local terms energy: -130.405745 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -628.927503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.927503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.277738 (E_RNA) where: Base-Base interactions energy: -443.504 where: short stacking energy: -193.293 Base-Backbone interact. energy: -0.694 local terms energy: -186.080238 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -618.248224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.248224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.244561 (E_RNA) where: Base-Base interactions energy: -439.524 where: short stacking energy: -186.077 Base-Backbone interact. energy: -0.116 local terms energy: -180.604603 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -604.952192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.952192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.384242 (E_RNA) where: Base-Base interactions energy: -429.193 where: short stacking energy: -182.835 Base-Backbone interact. energy: -1.029 local terms energy: -175.162364 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -600.558205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.558205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.259199 (E_RNA) where: Base-Base interactions energy: -424.218 where: short stacking energy: -191.612 Base-Backbone interact. energy: -0.295 local terms energy: -177.746514 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -56.252 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -590.408298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.299043 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -180.436 Base-Backbone interact. energy: -0.773 local terms energy: -168.362349 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -55.963 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -575.972501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.972501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.451184 (E_RNA) where: Base-Base interactions energy: -407.181 where: short stacking energy: -181.940 Base-Backbone interact. energy: -0.065 local terms energy: -171.204869 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -54.380 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -576.950490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.583891 (E_RNA) where: Base-Base interactions energy: -406.817 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.293 local terms energy: -171.473656 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -53.788 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: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -563.513164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.513164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.846567 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.589 local terms energy: -161.357670 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -505.796313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.796313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.584872 (E_RNA) where: Base-Base interactions energy: -351.478 where: short stacking energy: -133.375 Base-Backbone interact. energy: -1.628 local terms energy: -153.478491 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -514.707212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.707212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.768933 (E_RNA) where: Base-Base interactions energy: -372.253 where: short stacking energy: -155.015 Base-Backbone interact. energy: 1.123 local terms energy: -145.639155 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -47.666 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: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -622.019298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.019298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.196161 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -193.005 Base-Backbone interact. energy: -0.356 local terms energy: -190.656832 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -57.761 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: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -618.586633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.586633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.665541 (E_RNA) where: Base-Base interactions energy: -431.735 where: short stacking energy: -181.787 Base-Backbone interact. energy: -0.446 local terms energy: -188.485270 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -54.187 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -610.029128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.029128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.095322 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -182.715 Base-Backbone interact. energy: -1.239 local terms energy: -179.339905 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -54.808 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -596.544073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.544073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.291975 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -182.851 Base-Backbone interact. energy: -0.155 local terms energy: -179.444587 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -588.504052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.504052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531257 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -179.609 Base-Backbone interact. energy: -0.741 local terms energy: -170.192546 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -52.681 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: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -588.434980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.434980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.143723 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -184.958 Base-Backbone interact. energy: 0.046 local terms energy: -175.691667 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -54.800 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -566.621884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.621884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.464998 (E_RNA) where: Base-Base interactions energy: -416.181 where: short stacking energy: -171.296 Base-Backbone interact. energy: 2.006 local terms energy: -155.290023 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 2.843 (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: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -543.587533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.587533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125054 (E_RNA) where: Base-Base interactions energy: -389.138 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.106 local terms energy: -156.880768 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -53.902 Dist. restrs. and SS energy: 2.538 (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: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -517.747860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.747860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.557011 (E_RNA) where: Base-Base interactions energy: -377.905 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.417 local terms energy: -142.235562 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -9.077 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -513.375754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.375754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.663027 (E_RNA) where: Base-Base interactions energy: -376.438 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.514 local terms energy: -139.711676 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -630.127864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.127864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.445337 (E_RNA) where: Base-Base interactions energy: -448.621 where: short stacking energy: -193.315 Base-Backbone interact. energy: -0.395 local terms energy: -182.429515 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -616.233889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.233889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.188990 (E_RNA) where: Base-Base interactions energy: -443.442 where: short stacking energy: -195.347 Base-Backbone interact. energy: -0.682 local terms energy: -174.065338 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -57.084 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -608.892031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.892031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.449781 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -187.763 Base-Backbone interact. energy: -0.001 local terms energy: -182.412838 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -54.968 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -599.633056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.633056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.818267 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -179.109 Base-Backbone interact. energy: -0.412 local terms energy: -182.416728 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -589.967643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.967643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.369814 (E_RNA) where: Base-Base interactions energy: -408.802 where: short stacking energy: -181.547 Base-Backbone interact. energy: -0.898 local terms energy: -181.669760 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -55.819 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -575.811941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.811941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.258899 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -185.130 Base-Backbone interact. energy: -0.332 local terms energy: -163.601196 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -54.474 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -566.456803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.456803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.409025 (E_RNA) where: Base-Base interactions energy: -393.969 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.209 local terms energy: -174.230408 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -571.919575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.919575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.646550 (E_RNA) where: Base-Base interactions energy: -408.745 where: short stacking energy: -177.970 Base-Backbone interact. energy: -3.064 local terms energy: -162.838097 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -56.964 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -536.213755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.213755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.445827 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -166.193 Base-Backbone interact. energy: -1.363 local terms energy: -143.550548 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -493.678950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.678950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.336559 (E_RNA) where: Base-Base interactions energy: -359.508 where: short stacking energy: -143.361 Base-Backbone interact. energy: 0.312 local terms energy: -137.141003 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -43.412 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -626.713331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.713331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.585039 (E_RNA) where: Base-Base interactions energy: -433.300 where: short stacking energy: -191.321 Base-Backbone interact. energy: 0.017 local terms energy: -196.302202 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -603.226319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.226319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.965247 (E_RNA) where: Base-Base interactions energy: -429.105 where: short stacking energy: -181.238 Base-Backbone interact. energy: -1.237 local terms energy: -173.623404 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -611.568408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.568408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.287543 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -185.190 Base-Backbone interact. energy: -0.052 local terms energy: -185.532673 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -604.987642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.987642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.242560 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -172.806 Base-Backbone interact. energy: 0.449 local terms energy: -181.153797 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -602.219646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.219646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.115282 (E_RNA) where: Base-Base interactions energy: -425.464 where: short stacking energy: -186.483 Base-Backbone interact. energy: -0.049 local terms energy: -178.602310 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -58.291 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -591.098945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.098945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.576388 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -186.202 Base-Backbone interact. energy: -0.009 local terms energy: -165.000536 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -54.217 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -570.184264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.184264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.974725 (E_RNA) where: Base-Base interactions energy: -409.768 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.084 local terms energy: -162.122167 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -554.097325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.097325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.522544 (E_RNA) where: Base-Base interactions energy: -389.793 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.704 local terms energy: -166.025580 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.831 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: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -542.158203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.158203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.843904 (E_RNA) where: Base-Base interactions energy: -379.733 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.579 local terms energy: -163.531955 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -53.630 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: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -469.238053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.238053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.493371 (E_RNA) where: Base-Base interactions energy: -337.718 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.182 local terms energy: -132.593621 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -617.777657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.777657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.020142 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -187.976 Base-Backbone interact. energy: -0.244 local terms energy: -193.097245 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -55.919 Dist. restrs. and SS energy: 1.242 (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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -618.993906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.993906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.888400 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -185.804 Base-Backbone interact. energy: -0.184 local terms energy: -177.438327 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -53.915 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -611.074672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.074672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.327139 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -183.609 Base-Backbone interact. energy: -1.411 local terms energy: -177.594773 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -55.502 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: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -592.474698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.474698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583881 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.964 local terms energy: -175.518018 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -53.929 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -597.078459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.078459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.296359 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -175.250 Base-Backbone interact. energy: -0.746 local terms energy: -185.395801 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -58.443 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -577.767287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.767287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.672762 (E_RNA) where: Base-Base interactions energy: -408.343 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.359 local terms energy: -170.970382 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -52.255 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: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -562.456755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.456755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394624 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -180.251 Base-Backbone interact. energy: -0.298 local terms energy: -152.457241 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -559.184288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.184288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.998101 (E_RNA) where: Base-Base interactions energy: -396.329 where: short stacking energy: -163.313 Base-Backbone interact. energy: 0.037 local terms energy: -164.706366 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -48.289 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: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -541.719457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.719457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.111021 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.372 local terms energy: -152.515425 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -507.534215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.534215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.449602 (E_RNA) where: Base-Base interactions energy: -375.184 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.041 local terms energy: -133.223645 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -45.358 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: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -630.045461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.045461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.658637 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -188.767 Base-Backbone interact. energy: 0.035 local terms energy: -185.946302 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -57.157 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: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -613.340142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.340142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.314908 (E_RNA) where: Base-Base interactions energy: -439.875 where: short stacking energy: -186.921 Base-Backbone interact. energy: -0.253 local terms energy: -175.186796 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -56.811 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: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -611.454840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.454840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.383464 (E_RNA) where: Base-Base interactions energy: -433.523 where: short stacking energy: -188.362 Base-Backbone interact. energy: -0.997 local terms energy: -178.863259 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -60.278 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: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -587.314346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.948114 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -174.520 Base-Backbone interact. energy: -0.303 local terms energy: -182.206211 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -55.193 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -588.449740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581286 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -177.901 Base-Backbone interact. energy: -2.085 local terms energy: -172.842716 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -52.779 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -572.881694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.008504 (E_RNA) where: Base-Base interactions energy: -418.772 where: short stacking energy: -183.996 Base-Backbone interact. energy: 6.704 local terms energy: -161.941191 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -50.665 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -572.288941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.288941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.063608 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -176.310 Base-Backbone interact. energy: -0.623 local terms energy: -159.026759 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -565.787093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.787093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.002054 (E_RNA) where: Base-Base interactions energy: -401.184 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.532 local terms energy: -166.286106 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -56.384 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: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -529.014859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.014859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.091235 (E_RNA) where: Base-Base interactions energy: -382.607 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.054 local terms energy: -148.429513 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -489.594215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.594215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.306244 (E_RNA) where: Base-Base interactions energy: -352.852 where: short stacking energy: -144.516 Base-Backbone interact. energy: 1.056 local terms energy: -138.510571 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -626.322556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.322556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.172998 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -191.675 Base-Backbone interact. energy: -1.530 local terms energy: -189.013206 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -614.829030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.829030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.809023 (E_RNA) where: Base-Base interactions energy: -434.865 where: short stacking energy: -180.310 Base-Backbone interact. energy: -0.433 local terms energy: -180.511010 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -603.740061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.281979 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -182.178 Base-Backbone interact. energy: -0.607 local terms energy: -185.516702 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -61.009 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: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -592.872081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.872081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380192 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.600 local terms energy: -174.902744 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -50.765 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: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -586.059548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.059548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.438240 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.178 local terms energy: -164.986995 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -55.981 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: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -573.220873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.220873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.683586 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.119 local terms energy: -171.283950 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -558.812324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.812324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.660984 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -166.254 Base-Backbone interact. energy: 0.164 local terms energy: -158.346568 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -570.584996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.202951 (E_RNA) where: Base-Base interactions energy: -399.287 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.005 local terms energy: -173.911442 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -520.430337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.430337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.620576 (E_RNA) where: Base-Base interactions energy: -355.310 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.635 local terms energy: -166.675427 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -506.347863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.347863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.125958 (E_RNA) where: Base-Base interactions energy: -360.139 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.364 local terms energy: -147.623187 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -610.560521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.560521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.612540 (E_RNA) where: Base-Base interactions energy: -426.532 where: short stacking energy: -183.981 Base-Backbone interact. energy: -0.461 local terms energy: -184.619469 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -615.338747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.338747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.742196 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -175.245 Base-Backbone interact. energy: 0.052 local terms energy: -190.275992 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -55.995 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: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -603.611765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.611765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.737762 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -174.764 Base-Backbone interact. energy: -0.913 local terms energy: -174.040134 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -593.431694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152911 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -177.862 Base-Backbone interact. energy: -0.302 local terms energy: -178.530863 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -56.265 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -582.878711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.878711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.658964 (E_RNA) where: Base-Base interactions energy: -411.457 where: short stacking energy: -183.872 Base-Backbone interact. energy: -0.064 local terms energy: -172.137530 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: 0.780 (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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -583.130515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.130515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.287845 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -175.967 Base-Backbone interact. energy: -0.431 local terms energy: -171.435326 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -54.178 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -578.172885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.172885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940679 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -178.766 Base-Backbone interact. energy: -0.695 local terms energy: -171.319893 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -563.548526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.548526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265145 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -185.410 Base-Backbone interact. energy: -0.353 local terms energy: -168.071424 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 2.717 (S_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: 125 Temperature: 1.300000 Total energy: -522.741720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.741720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.077893 (E_RNA) where: Base-Base interactions energy: -367.080 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.653 local terms energy: -156.345083 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -513.792056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.792056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.273642 (E_RNA) where: Base-Base interactions energy: -366.014 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.142 local terms energy: -148.118013 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -631.688347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.688347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.506621 (E_RNA) where: Base-Base interactions energy: -446.765 where: short stacking energy: -185.880 Base-Backbone interact. energy: -0.937 local terms energy: -185.804147 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -58.972 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -611.470384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.470384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.947770 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -182.953 Base-Backbone interact. energy: -0.603 local terms energy: -184.028939 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -52.989 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: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -605.271665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.271665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510160 (E_RNA) where: Base-Base interactions energy: -432.831 where: short stacking energy: -180.818 Base-Backbone interact. energy: 0.733 local terms energy: -175.412147 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -590.067296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.067296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.191407 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -175.686 Base-Backbone interact. energy: -1.250 local terms energy: -171.422115 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -598.289971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.289971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.848663 (E_RNA) where: Base-Base interactions energy: -413.031 where: short stacking energy: -180.796 Base-Backbone interact. energy: -0.561 local terms energy: -185.256589 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -576.640838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.640838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.865567 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -177.332 Base-Backbone interact. energy: -0.505 local terms energy: -180.425881 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -54.503 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -567.356545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.356545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.446380 (E_RNA) where: Base-Base interactions energy: -408.811 where: short stacking energy: -180.135 Base-Backbone interact. energy: -0.737 local terms energy: -158.898824 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -542.644510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.644510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.147322 (E_RNA) where: Base-Base interactions energy: -379.696 where: short stacking energy: -161.769 Base-Backbone interact. energy: 0.424 local terms energy: -165.874652 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 2.503 (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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -544.632070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.632070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290904 (E_RNA) where: Base-Base interactions energy: -385.145 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.762 local terms energy: -160.384398 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -51.868 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: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -487.374427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.374427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.171325 (E_RNA) where: Base-Base interactions energy: -335.027 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.422 local terms energy: -153.722544 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -43.557 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: 127 Temperature: 0.900000 Total energy: -628.354566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.354566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.344151 (E_RNA) where: Base-Base interactions energy: -444.690 where: short stacking energy: -190.008 Base-Backbone interact. energy: 0.134 local terms energy: -185.787556 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -59.171 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -620.574720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.574720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.330038 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -189.503 Base-Backbone interact. energy: -0.675 local terms energy: -183.125925 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 1.755 (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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -605.664297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.664297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.678558 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -183.969 Base-Backbone interact. energy: -0.021 local terms energy: -174.574190 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -55.559 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -605.772342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.772342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.776390 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -182.424 Base-Backbone interact. energy: -0.039 local terms energy: -182.762743 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -603.508352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.508352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.889338 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.305 local terms energy: -176.303352 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -573.736464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254517 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -171.657 Base-Backbone interact. energy: -0.002 local terms energy: -172.715848 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -571.068484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.068484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010391 (E_RNA) where: Base-Base interactions energy: -404.576 where: short stacking energy: -174.893 Base-Backbone interact. energy: -0.014 local terms energy: -168.420401 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -57.811 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -547.222741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.222741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.976539 (E_RNA) where: Base-Base interactions energy: -387.249 where: short stacking energy: -163.753 Base-Backbone interact. energy: 0.443 local terms energy: -163.170508 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -538.804924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.804924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.681840 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -177.878 Base-Backbone interact. energy: 2.546 local terms energy: -150.537987 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -55.573 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -495.475510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.475510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.224230 (E_RNA) where: Base-Base interactions energy: -342.686 where: short stacking energy: -142.248 Base-Backbone interact. energy: -0.587 local terms energy: -153.951513 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -45.219 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -619.896720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.896720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.220351 (E_RNA) where: Base-Base interactions energy: -440.924 where: short stacking energy: -179.809 Base-Backbone interact. energy: 0.180 local terms energy: -180.476683 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -53.358 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -618.050758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.050758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.841603 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -177.841 Base-Backbone interact. energy: -0.761 local terms energy: -185.893350 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 1.791 (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: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -607.838785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.838785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.696106 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -186.322 Base-Backbone interact. energy: -1.357 local terms energy: -178.911434 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -600.701987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.701987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.196157 (E_RNA) where: Base-Base interactions energy: -419.307 where: short stacking energy: -178.173 Base-Backbone interact. energy: -0.045 local terms energy: -183.844171 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 2.494 (S_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: 128 Temperature: 1.100000 Total energy: -589.742087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.742087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.167949 (E_RNA) where: Base-Base interactions energy: -430.688 where: short stacking energy: -182.760 Base-Backbone interact. energy: -0.633 local terms energy: -160.846060 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -54.925 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -557.472481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.101626 (E_RNA) where: Base-Base interactions energy: -406.089 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.456 local terms energy: -152.556408 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -46.204 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: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -573.054595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.054595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211683 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -177.365 Base-Backbone interact. energy: -1.315 local terms energy: -166.945443 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -564.658787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.658787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637017 (E_RNA) where: Base-Base interactions energy: -409.487 where: short stacking energy: -177.527 Base-Backbone interact. energy: -0.031 local terms energy: -157.119118 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -532.053594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.598599 (E_RNA) where: Base-Base interactions energy: -382.353 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.438 local terms energy: -151.808017 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -50.250 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: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -435.048794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.048794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.022920 (E_RNA) where: Base-Base interactions energy: -327.687 where: short stacking energy: -133.143 Base-Backbone interact. energy: -0.825 local terms energy: -109.510965 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -620.731572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.731572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.966907 (E_RNA) where: Base-Base interactions energy: -449.627 where: short stacking energy: -194.541 Base-Backbone interact. energy: -0.877 local terms energy: -171.463310 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -54.104 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -619.030933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.030933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.539105 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -189.104 Base-Backbone interact. energy: -0.324 local terms energy: -186.980180 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -604.748490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.748490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.949867 (E_RNA) where: Base-Base interactions energy: -422.440 where: short stacking energy: -177.511 Base-Backbone interact. energy: -1.468 local terms energy: -182.041910 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -607.865197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.865197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.674888 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -190.987 Base-Backbone interact. energy: -0.192 local terms energy: -172.948726 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -56.650 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -587.055500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.506841 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -180.287 Base-Backbone interact. energy: -0.250 local terms energy: -169.439319 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.205 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: 129 Temperature: 1.150000 Total energy: -582.427506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.427506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.126342 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -176.166 Base-Backbone interact. energy: -0.946 local terms energy: -181.667350 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -580.530433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.530433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.173834 (E_RNA) where: Base-Base interactions energy: -406.443 where: short stacking energy: -174.502 Base-Backbone interact. energy: 0.040 local terms energy: -176.770950 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -55.074 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -557.715191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.715191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.982567 (E_RNA) where: Base-Base interactions energy: -411.581 where: short stacking energy: -178.827 Base-Backbone interact. energy: -0.431 local terms energy: -147.971105 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -560.819080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.819080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.024923 (E_RNA) where: Base-Base interactions energy: -409.132 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.194 local terms energy: -153.698666 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 2.206 (S_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: 129 Temperature: 1.350000 Total energy: -462.191328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.191328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.486155 (E_RNA) where: Base-Base interactions energy: -320.134 where: short stacking energy: -134.682 Base-Backbone interact. energy: -0.215 local terms energy: -144.137407 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -622.438548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.438548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.803488 (E_RNA) where: Base-Base interactions energy: -441.755 where: short stacking energy: -188.071 Base-Backbone interact. energy: -0.143 local terms energy: -181.905496 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -57.024 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: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -620.176038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.176038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.141311 (E_RNA) where: Base-Base interactions energy: -445.059 where: short stacking energy: -191.287 Base-Backbone interact. energy: 0.832 local terms energy: -177.913979 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -51.685 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: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -610.113272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.113272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.197586 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -186.912 Base-Backbone interact. energy: -0.341 local terms energy: -183.060873 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 3.084 (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: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -594.951521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.392904 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -177.548 Base-Backbone interact. energy: -1.064 local terms energy: -177.447437 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -55.020 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -576.929393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.929393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622054 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -179.387 Base-Backbone interact. energy: -0.416 local terms energy: -158.671606 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -576.042145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.042145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708080 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.960 local terms energy: -166.037904 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 1.666 (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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -551.342736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.342736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.029849 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.026 local terms energy: -152.472619 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -553.197970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.197970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.237063 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.653 local terms energy: -159.401185 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 2.039 (S_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: 130 Temperature: 1.300000 Total energy: -481.392983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.392983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.367726 (E_RNA) where: Base-Base interactions energy: -341.754 where: short stacking energy: -150.247 Base-Backbone interact. energy: 1.734 local terms energy: -143.347931 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -43.127 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: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -509.634242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.634242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.529131 (E_RNA) where: Base-Base interactions energy: -360.829 where: short stacking energy: -141.321 Base-Backbone interact. energy: 1.140 local terms energy: -151.839865 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -625.195504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.195504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.364956 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -189.290 Base-Backbone interact. energy: -0.438 local terms energy: -193.466620 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -56.392 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -620.099045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.099045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.025911 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -188.139 Base-Backbone interact. energy: -0.121 local terms energy: -187.519711 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -59.224 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -619.327014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.327014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.806715 (E_RNA) where: Base-Base interactions energy: -425.912 where: short stacking energy: -187.133 Base-Backbone interact. energy: -0.052 local terms energy: -195.842888 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -595.564135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.564135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.753992 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -186.151 Base-Backbone interact. energy: 0.946 local terms energy: -174.200513 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -53.654 Dist. restrs. and SS energy: 2.190 (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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -578.903895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868817 (E_RNA) where: Base-Base interactions energy: -401.786 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.515 local terms energy: -179.568385 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -52.144 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: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -579.677444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.967616 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -179.539 Base-Backbone interact. energy: -0.127 local terms energy: -169.454824 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -568.069263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.069263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761460 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -178.439 Base-Backbone interact. energy: -0.027 local terms energy: -156.315252 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -566.044717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.121826 (E_RNA) where: Base-Base interactions energy: -402.039 where: short stacking energy: -175.272 Base-Backbone interact. energy: -0.021 local terms energy: -166.061815 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -477.477683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.477683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.122035 (E_RNA) where: Base-Base interactions energy: -333.050 where: short stacking energy: -141.902 Base-Backbone interact. energy: -0.154 local terms energy: -144.918075 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -498.472706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.472706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.947056 (E_RNA) where: Base-Base interactions energy: -355.020 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.902 local terms energy: -143.025478 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -620.020273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.020273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.185691 (E_RNA) where: Base-Base interactions energy: -432.740 where: short stacking energy: -182.652 Base-Backbone interact. energy: -0.006 local terms energy: -189.439592 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -56.203 Dist. restrs. and SS energy: 2.165 (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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -618.857640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.857640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.248347 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -197.298 Base-Backbone interact. energy: -0.001 local terms energy: -181.476327 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -56.563 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: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -606.659786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.659786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.224664 (E_RNA) where: Base-Base interactions energy: -433.492 where: short stacking energy: -179.992 Base-Backbone interact. energy: -0.206 local terms energy: -175.527182 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -582.044426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.044426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785199 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -164.232 Base-Backbone interact. energy: 1.297 local terms energy: -176.645250 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -585.912337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.912337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.223216 (E_RNA) where: Base-Base interactions energy: -414.025 where: short stacking energy: -179.481 Base-Backbone interact. energy: -0.002 local terms energy: -173.196436 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -53.022 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: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -575.671873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.671873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.667460 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -176.521 Base-Backbone interact. energy: -0.099 local terms energy: -165.404837 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -555.141499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.141499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.065073 (E_RNA) where: Base-Base interactions energy: -391.912 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.012 local terms energy: -165.141268 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -544.851935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.851935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.190339 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.636 local terms energy: -144.841251 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -530.919333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.919333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.963786 (E_RNA) where: Base-Base interactions energy: -378.169 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.698 local terms energy: -153.096538 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -489.048118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.048118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.203732 (E_RNA) where: Base-Base interactions energy: -337.589 where: short stacking energy: -133.160 Base-Backbone interact. energy: -0.137 local terms energy: -153.477880 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -620.878283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.878283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.141643 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -188.317 Base-Backbone interact. energy: -0.929 local terms energy: -179.288247 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -616.122947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.122947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.008126 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -189.942 Base-Backbone interact. energy: -0.199 local terms energy: -185.527148 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -614.369583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.369583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.747255 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -188.450 Base-Backbone interact. energy: -0.606 local terms energy: -181.301361 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -52.552 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: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -609.156923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.156923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.679047 (E_RNA) where: Base-Base interactions energy: -424.320 where: short stacking energy: -186.817 Base-Backbone interact. energy: -0.153 local terms energy: -186.206170 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -57.044 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: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -582.425642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.673447 (E_RNA) where: Base-Base interactions energy: -412.924 where: short stacking energy: -177.600 Base-Backbone interact. energy: -0.601 local terms energy: -171.147916 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -578.957633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.947694 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.269 local terms energy: -171.386299 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -55.266 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -552.608244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.608244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.762882 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.025 local terms energy: -163.183993 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -47.066 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: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -557.561638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.561638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.792861 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -154.683 Base-Backbone interact. energy: 0.915 local terms energy: -157.744824 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -512.467729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.467729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.942198 (E_RNA) where: Base-Base interactions energy: -360.922 where: short stacking energy: -170.256 Base-Backbone interact. energy: 0.129 local terms energy: -153.148584 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -491.658841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.658841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.189628 (E_RNA) where: Base-Base interactions energy: -348.717 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.428 local terms energy: -145.045040 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -39.649 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: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -623.445075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.445075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.056657 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.012 local terms energy: -194.433022 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -608.178335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.178335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606988 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -183.664 Base-Backbone interact. energy: 0.126 local terms energy: -180.355789 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -607.710664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.710664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.868196 (E_RNA) where: Base-Base interactions energy: -423.017 where: short stacking energy: -183.725 Base-Backbone interact. energy: -0.316 local terms energy: -186.535228 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -605.182350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.182350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.518872 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.769 local terms energy: -184.333050 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -59.699 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: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -582.533480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.533480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.682301 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -173.076 Base-Backbone interact. energy: -2.770 local terms energy: -179.654991 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -579.172970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.172970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.020387 (E_RNA) where: Base-Base interactions energy: -413.883 where: short stacking energy: -178.113 Base-Backbone interact. energy: 2.150 local terms energy: -169.287743 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -48.977 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: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -560.059298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.059298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944131 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.151 local terms energy: -161.531641 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -545.507153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.507153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.767115 (E_RNA) where: Base-Base interactions energy: -390.063 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.890 local terms energy: -156.813989 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -492.010589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.010589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.884880 (E_RNA) where: Base-Base interactions energy: -343.027 where: short stacking energy: -134.079 Base-Backbone interact. energy: -0.408 local terms energy: -150.449452 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -39.093 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: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -488.917913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.917913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.289342 (E_RNA) where: Base-Base interactions energy: -342.006 where: short stacking energy: -136.114 Base-Backbone interact. energy: -0.158 local terms energy: -148.125469 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -632.967185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.967185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.280846 (E_RNA) where: Base-Base interactions energy: -443.874 where: short stacking energy: -193.130 Base-Backbone interact. energy: -0.997 local terms energy: -188.409766 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -609.463358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.463358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.045803 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -186.696 Base-Backbone interact. energy: -0.548 local terms energy: -183.386241 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -600.796194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.796194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.841255 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -179.286 Base-Backbone interact. energy: 0.187 local terms energy: -182.889342 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -53.565 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: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -598.262672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.262672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.719745 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -181.243 Base-Backbone interact. energy: 1.115 local terms energy: -180.965863 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: 3.457 (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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -587.198761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.198761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.646980 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -173.244 Base-Backbone interact. energy: -1.039 local terms energy: -175.217438 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -564.513937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.513937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867051 (E_RNA) where: Base-Base interactions energy: -411.147 where: short stacking energy: -167.264 Base-Backbone interact. energy: 0.806 local terms energy: -155.525601 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -50.125 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: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -585.088545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.596518 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -178.137 Base-Backbone interact. energy: 4.030 local terms energy: -176.368490 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -549.676462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.676462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.472958 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.134 local terms energy: -159.527813 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -466.164692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.164692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.733070 (E_RNA) where: Base-Base interactions energy: -342.011 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.236 local terms energy: -124.486400 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -489.613617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.613617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.967945 (E_RNA) where: Base-Base interactions energy: -351.502 where: short stacking energy: -146.240 Base-Backbone interact. energy: 0.587 local terms energy: -139.053059 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -626.971317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.971317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.123630 (E_RNA) where: Base-Base interactions energy: -432.358 where: short stacking energy: -183.672 Base-Backbone interact. energy: -0.008 local terms energy: -196.758445 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -56.636 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -617.472308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.472308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.566937 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -182.811 Base-Backbone interact. energy: -0.670 local terms energy: -181.636056 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -57.137 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -613.131950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.131950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.413642 (E_RNA) where: Base-Base interactions energy: -430.910 where: short stacking energy: -185.194 Base-Backbone interact. energy: -0.220 local terms energy: -184.284479 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -55.660 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: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -605.374336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.374336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.958736 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -181.384 Base-Backbone interact. energy: -0.054 local terms energy: -164.907652 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -570.845659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793158 (E_RNA) where: Base-Base interactions energy: -406.736 where: short stacking energy: -165.576 Base-Backbone interact. energy: 1.720 local terms energy: -167.777527 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.483 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -574.939720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.939720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.820026 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.351 local terms energy: -171.939732 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -55.051 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -574.792017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.792017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593947 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.011 local terms energy: -160.958826 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -54.642 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -563.548361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.548361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.477875 (E_RNA) where: Base-Base interactions energy: -398.514 where: short stacking energy: -178.386 Base-Backbone interact. energy: -1.069 local terms energy: -164.894675 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -492.391544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.391544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.906079 (E_RNA) where: Base-Base interactions energy: -344.014 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.313 local terms energy: -149.578404 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -458.180706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.180706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.376613 (E_RNA) where: Base-Base interactions energy: -311.698 where: short stacking energy: -131.327 Base-Backbone interact. energy: -0.677 local terms energy: -148.001902 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -625.489955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.489955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.653502 (E_RNA) where: Base-Base interactions energy: -447.406 where: short stacking energy: -193.267 Base-Backbone interact. energy: -0.729 local terms energy: -179.518614 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -55.346 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: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -614.666342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.666342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.953306 (E_RNA) where: Base-Base interactions energy: -421.975 where: short stacking energy: -178.547 Base-Backbone interact. energy: 0.448 local terms energy: -195.426099 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -603.323462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.323462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.829087 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -184.070 Base-Backbone interact. energy: -0.699 local terms energy: -185.837385 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -58.177 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: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -592.284579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.284579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320199 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -173.779 Base-Backbone interact. energy: -0.590 local terms energy: -173.366944 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -45.897 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: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -581.569173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.569173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.518658 (E_RNA) where: Base-Base interactions energy: -410.323 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.720 local terms energy: -171.476243 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -50.145 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -580.827506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.827506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.744300 (E_RNA) where: Base-Base interactions energy: -408.407 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.572 local terms energy: -174.765213 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -55.917 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -551.279493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.279493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.061217 (E_RNA) where: Base-Base interactions energy: -396.657 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.439 local terms energy: -156.965199 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -47.508 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: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -548.914028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.914028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.638714 (E_RNA) where: Base-Base interactions energy: -392.616 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.181 local terms energy: -156.841130 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -505.241946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.241946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.079807 (E_RNA) where: Base-Base interactions energy: -369.926 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.181 local terms energy: -137.973248 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -421.328041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.328041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.462030 (E_RNA) where: Base-Base interactions energy: -301.192 where: short stacking energy: -120.273 Base-Backbone interact. energy: -1.079 local terms energy: -126.191221 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -35.841 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: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -629.736016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.736016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.404678 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -180.089 Base-Backbone interact. energy: -0.721 local terms energy: -192.062257 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -613.796139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.796139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.497451 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -187.223 Base-Backbone interact. energy: -0.328 local terms energy: -183.670374 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -56.112 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -594.734084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.734084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.682875 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -192.439 Base-Backbone interact. energy: -0.407 local terms energy: -171.075942 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 2.949 (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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -599.709686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.672606 (E_RNA) where: Base-Base interactions energy: -424.604 where: short stacking energy: -180.861 Base-Backbone interact. energy: -0.065 local terms energy: -176.003774 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -586.930077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.930077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.595636 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.899 local terms energy: -172.515096 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -572.704846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.704846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.144234 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -178.953 Base-Backbone interact. energy: 1.627 local terms energy: -164.660802 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -571.171551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.171551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.593311 (E_RNA) where: Base-Base interactions energy: -398.041 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.925 local terms energy: -174.626363 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -52.667 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: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -528.755482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.755482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.945813 (E_RNA) where: Base-Base interactions energy: -387.193 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.020 local terms energy: -143.732431 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -489.359821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.359821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.810345 (E_RNA) where: Base-Base interactions energy: -352.058 where: short stacking energy: -136.385 Base-Backbone interact. energy: -1.225 local terms energy: -136.527091 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -452.179067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.179067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.626759 (E_RNA) where: Base-Base interactions energy: -305.022 where: short stacking energy: -122.599 Base-Backbone interact. energy: -0.575 local terms energy: -148.029084 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -629.363603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.363603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.128497 (E_RNA) where: Base-Base interactions energy: -436.055 where: short stacking energy: -192.596 Base-Backbone interact. energy: -0.492 local terms energy: -193.582087 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -58.211 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -616.494806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.494806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.620979 (E_RNA) where: Base-Base interactions energy: -440.992 where: short stacking energy: -197.431 Base-Backbone interact. energy: -0.006 local terms energy: -177.623159 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -56.895 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -593.750408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.750408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.051492 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -178.099 Base-Backbone interact. energy: -0.960 local terms energy: -174.071930 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -52.230 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: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -596.190806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.190806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.427381 (E_RNA) where: Base-Base interactions energy: -425.229 where: short stacking energy: -179.760 Base-Backbone interact. energy: -0.646 local terms energy: -173.552559 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -571.763580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.763580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.967045 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.214 local terms energy: -156.385547 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -567.368746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.368746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945549 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.304 local terms energy: -165.364498 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -557.359997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.359997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.783406 (E_RNA) where: Base-Base interactions energy: -401.035 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.704 local terms energy: -158.044527 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -512.310980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.310980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.748723 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.574 local terms energy: -146.991605 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -518.169835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.169835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.612989 (E_RNA) where: Base-Base interactions energy: -380.529 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.106 local terms energy: -139.977930 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -490.745125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.745125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.843096 (E_RNA) where: Base-Base interactions energy: -349.692 where: short stacking energy: -137.188 Base-Backbone interact. energy: -0.016 local terms energy: -143.135092 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -623.287921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.287921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.517771 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -178.606 Base-Backbone interact. energy: -0.048 local terms energy: -190.086445 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -58.995 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -619.153593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.153593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.985968 (E_RNA) where: Base-Base interactions energy: -441.407 where: short stacking energy: -193.689 Base-Backbone interact. energy: -0.002 local terms energy: -179.576552 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -58.118 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: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -605.813187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.813187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.960819 (E_RNA) where: Base-Base interactions energy: -435.096 where: short stacking energy: -184.028 Base-Backbone interact. energy: -0.020 local terms energy: -172.845096 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -598.706511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.706511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482275 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -191.454 Base-Backbone interact. energy: -0.161 local terms energy: -177.497126 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -54.366 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: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -579.125336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.125336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090654 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -177.938 Base-Backbone interact. energy: -0.281 local terms energy: -172.664067 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -56.793 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: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -563.132799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.132799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416319 (E_RNA) where: Base-Base interactions energy: -403.203 where: short stacking energy: -169.583 Base-Backbone interact. energy: -1.578 local terms energy: -158.635503 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -577.402277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.402277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916654 (E_RNA) where: Base-Base interactions energy: -406.184 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.286 local terms energy: -173.446994 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -520.373798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.373798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.635751 (E_RNA) where: Base-Base interactions energy: -371.211 where: short stacking energy: -150.404 Base-Backbone interact. energy: -0.011 local terms energy: -151.413337 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -527.378475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.378475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.758257 (E_RNA) where: Base-Base interactions energy: -379.423 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.331 local terms energy: -150.004237 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 2.380 (S_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: 140 Temperature: 1.350000 Total energy: -470.771331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.771331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.629632 (E_RNA) where: Base-Base interactions energy: -339.120 where: short stacking energy: -136.120 Base-Backbone interact. energy: -0.095 local terms energy: -133.414088 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -37.307 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: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -624.561450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.561450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.282811 (E_RNA) where: Base-Base interactions energy: -438.571 where: short stacking energy: -189.752 Base-Backbone interact. energy: -0.987 local terms energy: -185.724552 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -58.465 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -615.969855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.969855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.312530 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -185.871 Base-Backbone interact. energy: -0.380 local terms energy: -180.627942 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -57.250 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -598.759971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.759971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.049970 (E_RNA) where: Base-Base interactions energy: -434.532 where: short stacking energy: -189.474 Base-Backbone interact. energy: -0.046 local terms energy: -166.472147 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -604.921611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.921611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.513949 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -180.599 Base-Backbone interact. energy: -1.784 local terms energy: -180.336857 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -588.137650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.137650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.698512 (E_RNA) where: Base-Base interactions energy: -421.328 where: short stacking energy: -184.540 Base-Backbone interact. energy: 0.161 local terms energy: -168.531485 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -579.029065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.029065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417397 (E_RNA) where: Base-Base interactions energy: -404.022 where: short stacking energy: -171.582 Base-Backbone interact. energy: -0.352 local terms energy: -175.042817 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -556.197769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.197769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.655654 (E_RNA) where: Base-Base interactions energy: -397.484 where: short stacking energy: -169.557 Base-Backbone interact. energy: -1.030 local terms energy: -159.141457 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -536.033250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025920 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.589 local terms energy: -144.914129 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -495.297553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.297553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.206438 (E_RNA) where: Base-Base interactions energy: -356.923 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.388 local terms energy: -138.895590 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -41.593 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -485.136944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.136944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.341982 (E_RNA) where: Base-Base interactions energy: -337.249 where: short stacking energy: -141.009 Base-Backbone interact. energy: -0.656 local terms energy: -149.437868 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -625.252682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.252682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.782983 (E_RNA) where: Base-Base interactions energy: -442.688 where: short stacking energy: -195.494 Base-Backbone interact. energy: -0.858 local terms energy: -183.236631 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -57.760 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -628.189053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.189053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.447810 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -184.651 Base-Backbone interact. energy: -0.409 local terms energy: -188.028174 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -59.278 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -609.566824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.566824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.443822 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -185.397 Base-Backbone interact. energy: -0.083 local terms energy: -183.248082 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -612.872445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.872445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.093224 (E_RNA) where: Base-Base interactions energy: -431.088 where: short stacking energy: -184.276 Base-Backbone interact. energy: -0.425 local terms energy: -182.580319 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -599.631873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.631873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.229854 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -174.684 Base-Backbone interact. energy: -1.156 local terms energy: -174.914663 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -53.767 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: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -579.645498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.645498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.832044 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.016 local terms energy: -184.295231 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -559.387259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.387259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947170 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.995 local terms energy: -153.517995 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -541.799401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.799401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.684029 (E_RNA) where: Base-Base interactions energy: -371.423 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.355 local terms energy: -172.906181 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 2.885 (S_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: 142 Temperature: 1.300000 Total energy: -472.639955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.639955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.095163 (E_RNA) where: Base-Base interactions energy: -337.915 where: short stacking energy: -137.514 Base-Backbone interact. energy: 2.248 local terms energy: -137.428990 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -484.130688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.130688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.904034 (E_RNA) where: Base-Base interactions energy: -349.168 where: short stacking energy: -147.865 Base-Backbone interact. energy: -1.837 local terms energy: -135.898148 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -45.471 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: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -630.055039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.055039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.849693 (E_RNA) where: Base-Base interactions energy: -459.373 where: short stacking energy: -193.252 Base-Backbone interact. energy: 0.430 local terms energy: -172.907260 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -57.638 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -623.153917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.153917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.026011 (E_RNA) where: Base-Base interactions energy: -453.411 where: short stacking energy: -183.262 Base-Backbone interact. energy: -0.637 local terms energy: -170.978644 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -609.011768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.011768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.123070 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -177.030 Base-Backbone interact. energy: -0.134 local terms energy: -180.957094 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -55.528 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -600.265404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.265404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.033287 (E_RNA) where: Base-Base interactions energy: -421.040 where: short stacking energy: -184.668 Base-Backbone interact. energy: -0.149 local terms energy: -181.844123 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -590.439204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.439204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.374551 (E_RNA) where: Base-Base interactions energy: -414.382 where: short stacking energy: -177.086 Base-Backbone interact. energy: -0.160 local terms energy: -177.831714 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -59.636 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: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -573.731541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.731541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.407925 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.904 local terms energy: -175.044972 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 2.676 (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: 143 Temperature: 1.200000 Total energy: -567.808411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.808411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.679215 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -176.033 Base-Backbone interact. energy: -0.781 local terms energy: -163.841788 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -52.295 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -530.250344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.250344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.173845 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.554 local terms energy: -165.601245 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -508.892129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.892129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.232698 (E_RNA) where: Base-Base interactions energy: -365.456 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.527 local terms energy: -145.249772 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -462.778449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.778449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.102951 (E_RNA) where: Base-Base interactions energy: -332.723 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.699 local terms energy: -132.681144 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 3.325 (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: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -626.729028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.729028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.494202 (E_RNA) where: Base-Base interactions energy: -448.798 where: short stacking energy: -188.838 Base-Backbone interact. energy: -0.803 local terms energy: -178.893548 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -632.462191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.462191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.031788 (E_RNA) where: Base-Base interactions energy: -450.527 where: short stacking energy: -184.710 Base-Backbone interact. energy: -0.234 local terms energy: -183.271004 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -54.949 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -621.980072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.980072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.113746 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -191.622 Base-Backbone interact. energy: -0.018 local terms energy: -184.947844 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -612.092397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.092397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.836099 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -183.707 Base-Backbone interact. energy: -1.206 local terms energy: -187.581416 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 2.744 (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: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -590.975314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.975314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.808472 (E_RNA) where: Base-Base interactions energy: -412.343 where: short stacking energy: -172.205 Base-Backbone interact. energy: 0.432 local terms energy: -179.898175 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -599.499516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.254359 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -176.399 Base-Backbone interact. energy: -0.011 local terms energy: -174.934971 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -54.003 Dist. restrs. and SS energy: 1.755 (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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -560.472982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.472982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.174864 (E_RNA) where: Base-Base interactions energy: -383.927 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.986 local terms energy: -177.261656 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -56.265 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: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -538.325461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.325461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.252320 (E_RNA) where: Base-Base interactions energy: -387.362 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.185 local terms energy: -152.705114 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -51.806 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -523.262153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.262153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.709088 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -154.284 Base-Backbone interact. energy: 0.261 local terms energy: -145.337576 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -452.271005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.271005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.012327 (E_RNA) where: Base-Base interactions energy: -320.689 where: short stacking energy: -133.798 Base-Backbone interact. energy: -0.195 local terms energy: -136.128190 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -630.720204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.720204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.916434 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -193.276 Base-Backbone interact. energy: 0.083 local terms energy: -195.326433 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -617.152816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.152816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.162103 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -182.212 Base-Backbone interact. energy: -0.129 local terms energy: -185.426201 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -56.611 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: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -598.477136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.810267 (E_RNA) where: Base-Base interactions energy: -424.247 where: short stacking energy: -181.509 Base-Backbone interact. energy: -0.576 local terms energy: -174.986580 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -593.571362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.647441 (E_RNA) where: Base-Base interactions energy: -426.743 where: short stacking energy: -178.042 Base-Backbone interact. energy: -0.164 local terms energy: -168.739908 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -58.772 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -576.982716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.982716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.381027 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -177.650 Base-Backbone interact. energy: -0.243 local terms energy: -169.908383 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -57.635 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: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -587.028285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.028285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.194044 (E_RNA) where: Base-Base interactions energy: -411.102 where: short stacking energy: -182.920 Base-Backbone interact. energy: 0.631 local terms energy: -178.723002 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -566.711974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.207090 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -174.769 Base-Backbone interact. energy: -0.018 local terms energy: -162.723277 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -538.889828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.889828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.892801 (E_RNA) where: Base-Base interactions energy: -385.779 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.142 local terms energy: -153.971600 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -547.549005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.549005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.054510 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.022 local terms energy: -151.947705 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -485.981518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.981518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107622 (E_RNA) where: Base-Base interactions energy: -349.590 where: short stacking energy: -138.381 Base-Backbone interact. energy: -0.451 local terms energy: -141.066967 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -617.344336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.344336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.994269 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -186.571 Base-Backbone interact. energy: 0.018 local terms energy: -178.932000 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -617.741675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.741675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.441517 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.592 local terms energy: -188.858761 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -56.437 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -607.365617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.365617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.146133 (E_RNA) where: Base-Base interactions energy: -431.511 where: short stacking energy: -191.546 Base-Backbone interact. energy: -0.168 local terms energy: -177.466883 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -55.787 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: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -605.877362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.877362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.002736 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -181.816 Base-Backbone interact. energy: 0.540 local terms energy: -176.217878 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -55.874 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: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -598.309327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.309327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.520423 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -178.879 Base-Backbone interact. energy: 0.378 local terms energy: -192.434778 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -54.428 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -598.242507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.242507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.758301 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -188.099 Base-Backbone interact. energy: -0.197 local terms energy: -176.686756 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 2.516 (S_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: 146 Temperature: 1.200000 Total energy: -566.841763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.841763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.802177 (E_RNA) where: Base-Base interactions energy: -406.877 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.386 local terms energy: -162.539565 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -560.070058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.236947 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -166.511 Base-Backbone interact. energy: 0.069 local terms energy: -165.832157 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -53.171 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -559.143538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.143538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867041 (E_RNA) where: Base-Base interactions energy: -405.262 where: short stacking energy: -170.272 Base-Backbone interact. energy: -1.053 local terms energy: -156.551382 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 3.724 (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: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -451.934138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.934138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.093247 (E_RNA) where: Base-Base interactions energy: -327.927 where: short stacking energy: -131.231 Base-Backbone interact. energy: -0.645 local terms energy: -126.521036 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -624.559317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.559317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.320335 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -193.982 Base-Backbone interact. energy: -0.743 local terms energy: -189.982819 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -57.261 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: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -626.500976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.500976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.875241 (E_RNA) where: Base-Base interactions energy: -436.536 where: short stacking energy: -188.372 Base-Backbone interact. energy: -0.281 local terms energy: -192.058113 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -608.347270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.347270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.747353 (E_RNA) where: Base-Base interactions energy: -427.773 where: short stacking energy: -180.444 Base-Backbone interact. energy: -0.257 local terms energy: -182.717280 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -597.323651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.672451 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -184.899 Base-Backbone interact. energy: -0.796 local terms energy: -179.675821 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -57.143 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -592.251364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.251364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.940996 (E_RNA) where: Base-Base interactions energy: -418.478 where: short stacking energy: -174.643 Base-Backbone interact. energy: -0.295 local terms energy: -175.168522 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -582.785502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.785502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.227938 (E_RNA) where: Base-Base interactions energy: -398.218 where: short stacking energy: -180.459 Base-Backbone interact. energy: -1.894 local terms energy: -187.115731 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -57.185 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -571.319507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299837 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -163.613 Base-Backbone interact. energy: 0.063 local terms energy: -177.952993 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -55.860 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -544.088243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.088243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.015722 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.645 local terms energy: -156.633241 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.283 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: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -508.911821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.911821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.553838 (E_RNA) where: Base-Base interactions energy: -356.745 where: short stacking energy: -145.802 Base-Backbone interact. energy: 0.678 local terms energy: -155.487151 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -351.481378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.481378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.060281 (E_RNA) where: Base-Base interactions energy: -253.107 where: short stacking energy: -110.228 Base-Backbone interact. energy: -0.876 local terms energy: -107.077676 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -22.722 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: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -631.576647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.576647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.944493 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -186.790 Base-Backbone interact. energy: -0.496 local terms energy: -194.392467 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: 1.368 (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: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -621.180405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.180405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.054982 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -176.704 Base-Backbone interact. energy: -0.002 local terms energy: -189.040374 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -56.425 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: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -619.351796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.351796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.334646 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -185.353 Base-Backbone interact. energy: -0.001 local terms energy: -180.921732 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -56.483 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: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -603.578141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.503182 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -187.554 Base-Backbone interact. energy: -0.429 local terms energy: -184.263670 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -55.779 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -568.548080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.548080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.392070 (E_RNA) where: Base-Base interactions energy: -396.613 where: short stacking energy: -180.232 Base-Backbone interact. energy: -0.525 local terms energy: -176.254483 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -54.178 Dist. restrs. and SS energy: 4.844 (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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -576.643035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.643035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.051895 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.527 local terms energy: -169.031932 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -557.886255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.886255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.576796 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.664 local terms energy: -148.396356 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -549.648341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.648341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.462419 (E_RNA) where: Base-Base interactions energy: -387.191 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.515 local terms energy: -163.756235 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -55.912 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: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -384.194253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.194253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.969873 (E_RNA) where: Base-Base interactions energy: -277.059 where: short stacking energy: -99.971 Base-Backbone interact. energy: -1.663 local terms energy: -114.248760 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 8.776 (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: 148 Temperature: 1.350000 Total energy: -486.000658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.000658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.136194 (E_RNA) where: Base-Base interactions energy: -356.785 where: short stacking energy: -151.211 Base-Backbone interact. energy: 4.916 local terms energy: -136.266777 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -625.958207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.958207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.295469 (E_RNA) where: Base-Base interactions energy: -437.043 where: short stacking energy: -193.037 Base-Backbone interact. energy: 0.088 local terms energy: -191.340409 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -57.967 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: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -631.480317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.480317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.201679 (E_RNA) where: Base-Base interactions energy: -443.769 where: short stacking energy: -178.554 Base-Backbone interact. energy: -0.324 local terms energy: -189.109160 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -57.758 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: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -603.016284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.016284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.500844 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -175.983 Base-Backbone interact. energy: -0.354 local terms energy: -173.884024 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -595.049501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.049501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.464421 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -175.271 Base-Backbone interact. energy: -0.200 local terms energy: -180.597215 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -591.928314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.928314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.459294 (E_RNA) where: Base-Base interactions energy: -415.482 where: short stacking energy: -183.238 Base-Backbone interact. energy: -0.058 local terms energy: -178.919282 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -52.626 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -577.944278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.944278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.194349 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -177.769 Base-Backbone interact. energy: -0.646 local terms energy: -170.800625 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -576.346973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.346973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.311625 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.656 local terms energy: -167.739165 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -53.937 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: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -564.024902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.699176 (E_RNA) where: Base-Base interactions energy: -397.924 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.590 local terms energy: -166.185870 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -407.903154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.903154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.256236 (E_RNA) where: Base-Base interactions energy: -289.171 where: short stacking energy: -134.025 Base-Backbone interact. energy: -0.348 local terms energy: -122.737014 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -486.785808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.785808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.994965 (E_RNA) where: Base-Base interactions energy: -333.141 where: short stacking energy: -136.097 Base-Backbone interact. energy: -0.184 local terms energy: -156.669545 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -620.219068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.219068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.002301 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -188.312 Base-Backbone interact. energy: -0.605 local terms energy: -176.601679 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -55.974 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: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -610.482234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.482234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.011990 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -182.823 Base-Backbone interact. energy: -0.084 local terms energy: -175.381332 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -613.002923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.002923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.087396 (E_RNA) where: Base-Base interactions energy: -436.192 where: short stacking energy: -178.425 Base-Backbone interact. energy: -0.480 local terms energy: -178.415899 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -58.429 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: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -598.347567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.347567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.293207 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -179.568 Base-Backbone interact. energy: -0.944 local terms energy: -186.802574 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -54.231 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -579.112192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.910869 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.422 local terms energy: -160.229616 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -52.002 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: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -587.769882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.769882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.296595 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -186.595 Base-Backbone interact. energy: -0.966 local terms energy: -167.728976 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -58.347 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -571.103177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.103177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.221720 (E_RNA) where: Base-Base interactions energy: -403.164 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.019 local terms energy: -169.038393 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -54.395 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: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -547.542954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.542954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.197480 (E_RNA) where: Base-Base interactions energy: -390.693 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.399 local terms energy: -159.105782 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -52.329 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -549.617430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.617430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.063655 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -178.172 Base-Backbone interact. energy: -1.418 local terms energy: -138.718404 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -400.662034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.662034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.088764 (E_RNA) where: Base-Base interactions energy: -281.354 where: short stacking energy: -112.801 Base-Backbone interact. energy: 0.709 local terms energy: -124.444128 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -27.411 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: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -625.062559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.062559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.061386 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -182.070 Base-Backbone interact. energy: -0.756 local terms energy: -186.416836 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -55.804 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -626.947848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.947848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.250467 (E_RNA) where: Base-Base interactions energy: -433.833 where: short stacking energy: -184.451 Base-Backbone interact. energy: -1.876 local terms energy: -192.541714 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -614.458476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.458476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.598236 (E_RNA) where: Base-Base interactions energy: -435.633 where: short stacking energy: -188.815 Base-Backbone interact. energy: 0.597 local terms energy: -181.562799 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -54.631 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: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -594.950126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736867 (E_RNA) where: Base-Base interactions energy: -415.354 where: short stacking energy: -192.266 Base-Backbone interact. energy: -0.402 local terms energy: -179.980738 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -58.563 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -587.263839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.263839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.468459 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -182.253 Base-Backbone interact. energy: -0.570 local terms energy: -175.782230 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -585.034247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.209323 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -179.091 Base-Backbone interact. energy: -1.124 local terms energy: -166.232406 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -545.283424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.283424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.295492 (E_RNA) where: Base-Base interactions energy: -391.804 where: short stacking energy: -161.611 Base-Backbone interact. energy: 3.134 local terms energy: -158.625438 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -563.736319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.736319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.929155 (E_RNA) where: Base-Base interactions energy: -391.388 where: short stacking energy: -164.135 Base-Backbone interact. energy: 0.238 local terms energy: -174.778889 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -539.860780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.860780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.300682 (E_RNA) where: Base-Base interactions energy: -391.271 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.599 local terms energy: -149.430477 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -496.162521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.162521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.352669 (E_RNA) where: Base-Base interactions energy: -345.644 where: short stacking energy: -144.333 Base-Backbone interact. energy: 0.166 local terms energy: -151.874796 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -627.114755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.114755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.643425 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -187.149 Base-Backbone interact. energy: -0.215 local terms energy: -192.180289 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -57.020 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: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -606.355510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.610908 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -176.573 Base-Backbone interact. energy: -0.816 local terms energy: -174.583174 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -604.222066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.222066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.987970 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -183.664 Base-Backbone interact. energy: -0.652 local terms energy: -188.057799 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -56.280 Dist. restrs. and SS energy: 1.766 (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: 152 Temperature: 1.050000 Total energy: -606.383075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.585128 (E_RNA) where: Base-Base interactions energy: -424.044 where: short stacking energy: -183.004 Base-Backbone interact. energy: -0.005 local terms energy: -184.535755 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -51.474 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: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -578.044804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.044804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.404143 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.131 local terms energy: -166.606176 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -561.492031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.492031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.706910 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -162.462 Base-Backbone interact. energy: -1.439 local terms energy: -181.056087 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: 5.215 (S_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: 152 Temperature: 1.200000 Total energy: -575.712202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.712202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523382 (E_RNA) where: Base-Base interactions energy: -405.542 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.026 local terms energy: -171.955203 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -54.944 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: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -547.400665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.400665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.142059 (E_RNA) where: Base-Base interactions energy: -388.503 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.133 local terms energy: -160.506430 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -53.803 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -480.529617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.529617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.617774 (E_RNA) where: Base-Base interactions energy: -343.660 where: short stacking energy: -146.708 Base-Backbone interact. energy: 1.226 local terms energy: -139.183672 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -492.614720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.614720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.598779 (E_RNA) where: Base-Base interactions energy: -363.937 where: short stacking energy: -140.509 Base-Backbone interact. energy: -0.826 local terms energy: -130.835510 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -620.399375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.399375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.735073 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -184.702 Base-Backbone interact. energy: -0.659 local terms energy: -185.678938 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -56.196 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -614.648916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.648916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.653394 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -189.525 Base-Backbone interact. energy: -0.533 local terms energy: -181.673766 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -614.033330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.033330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.209361 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -186.809 Base-Backbone interact. energy: -0.704 local terms energy: -181.478856 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -601.845391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.845391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.504201 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -181.423 Base-Backbone interact. energy: -0.952 local terms energy: -173.984616 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -55.651 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: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -589.819828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.819828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.529285 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -175.911 Base-Backbone interact. energy: -0.739 local terms energy: -178.364069 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -58.292 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: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -577.955039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.955039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.292868 (E_RNA) where: Base-Base interactions energy: -417.969 where: short stacking energy: -180.725 Base-Backbone interact. energy: -1.563 local terms energy: -159.761074 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -572.235968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.235968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.674563 (E_RNA) where: Base-Base interactions energy: -397.535 where: short stacking energy: -189.391 Base-Backbone interact. energy: -1.157 local terms energy: -177.982657 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: 4.439 (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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -488.343188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.343188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.914822 (E_RNA) where: Base-Base interactions energy: -366.446 where: short stacking energy: -143.797 Base-Backbone interact. energy: -0.605 local terms energy: -121.863177 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -42.429 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: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -519.860689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.860689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.449107 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -154.198 Base-Backbone interact. energy: 2.530 local terms energy: -152.005327 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -497.667966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.667966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.097777 (E_RNA) where: Base-Base interactions energy: -354.735 where: short stacking energy: -153.614 Base-Backbone interact. energy: 0.365 local terms energy: -144.728245 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -44.004 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: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -616.550117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.550117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.428671 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -182.657 Base-Backbone interact. energy: -0.303 local terms energy: -188.206438 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -56.039 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -621.140501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.140501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.847764 (E_RNA) where: Base-Base interactions energy: -433.547 where: short stacking energy: -184.006 Base-Backbone interact. energy: -0.630 local terms energy: -188.670869 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -54.571 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -599.190059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.190059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.780857 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -179.548 Base-Backbone interact. energy: -0.936 local terms energy: -171.160280 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -599.513409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.513409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.261964 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -178.089 Base-Backbone interact. energy: -0.533 local terms energy: -179.246158 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -596.070511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.070511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.325863 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -179.817 Base-Backbone interact. energy: -0.790 local terms energy: -178.615576 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -569.649949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.198691 (E_RNA) where: Base-Base interactions energy: -414.050 where: short stacking energy: -174.349 Base-Backbone interact. energy: 2.889 local terms energy: -159.038267 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -562.149549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.149549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.178494 (E_RNA) where: Base-Base interactions energy: -403.562 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.776 local terms energy: -162.840363 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -495.703571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.703571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.540579 (E_RNA) where: Base-Base interactions energy: -347.589 where: short stacking energy: -140.197 Base-Backbone interact. energy: -0.549 local terms energy: -148.402818 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -518.899448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.899448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.096196 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.926 local terms energy: -147.629285 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 2.197 (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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -501.148746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.148746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.260642 (E_RNA) where: Base-Base interactions energy: -357.421 where: short stacking energy: -144.113 Base-Backbone interact. energy: 1.194 local terms energy: -148.033360 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 3.112 (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: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -626.091041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.091041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.162410 (E_RNA) where: Base-Base interactions energy: -439.019 where: short stacking energy: -178.963 Base-Backbone interact. energy: -0.581 local terms energy: -188.562378 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 2.071 (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: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -600.731394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.731394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.921707 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -186.884 Base-Backbone interact. energy: 0.081 local terms energy: -179.414916 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -57.678 Dist. restrs. and SS energy: 2.190 (S_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: 155 Temperature: 1.000000 Total energy: -608.009546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.009546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.130307 (E_RNA) where: Base-Base interactions energy: -437.580 where: short stacking energy: -188.151 Base-Backbone interact. energy: -0.162 local terms energy: -171.388904 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -594.521665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.521665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.798643 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -185.258 Base-Backbone interact. energy: -0.483 local terms energy: -164.704360 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -56.266 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -588.274042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.274042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.883871 (E_RNA) where: Base-Base interactions energy: -415.637 where: short stacking energy: -181.728 Base-Backbone interact. energy: -0.521 local terms energy: -173.725332 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.344 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: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -587.405977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.405977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.626979 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -178.181 Base-Backbone interact. energy: 0.321 local terms energy: -173.765685 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -55.520 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -565.606089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.606089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771870 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -183.925 Base-Backbone interact. energy: -0.040 local terms energy: -165.353174 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -57.350 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: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -502.795508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.795508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.176155 (E_RNA) where: Base-Base interactions energy: -370.053 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.362 local terms energy: -133.760921 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -506.729588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.729588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.666226 (E_RNA) where: Base-Base interactions energy: -371.015 where: short stacking energy: -146.054 Base-Backbone interact. energy: -0.834 local terms energy: -137.817607 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -444.725992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.725992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.504847 (E_RNA) where: Base-Base interactions energy: -304.616 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.702 local terms energy: -141.186847 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -622.397087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.397087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.493515 (E_RNA) where: Base-Base interactions energy: -432.622 where: short stacking energy: -184.734 Base-Backbone interact. energy: -0.155 local terms energy: -191.717139 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -608.738491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.738491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.321715 (E_RNA) where: Base-Base interactions energy: -431.880 where: short stacking energy: -190.992 Base-Backbone interact. energy: 0.677 local terms energy: -179.118872 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -604.458065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.458065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.671466 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -187.725 Base-Backbone interact. energy: 1.238 local terms energy: -185.698238 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -56.418 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -602.362446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.362446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.404992 (E_RNA) where: Base-Base interactions energy: -442.191 where: short stacking energy: -187.898 Base-Backbone interact. energy: -0.863 local terms energy: -161.350815 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -56.807 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -603.643884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.643884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.842181 (E_RNA) where: Base-Base interactions energy: -429.210 where: short stacking energy: -184.547 Base-Backbone interact. energy: -0.038 local terms energy: -176.593889 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -583.471563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.471563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.965546 (E_RNA) where: Base-Base interactions energy: -412.826 where: short stacking energy: -179.060 Base-Backbone interact. energy: -1.153 local terms energy: -170.986529 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -567.607124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626975 (E_RNA) where: Base-Base interactions energy: -404.204 where: short stacking energy: -176.171 Base-Backbone interact. energy: 0.045 local terms energy: -169.467525 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 6.020 (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: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -538.558989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.558989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.090134 (E_RNA) where: Base-Base interactions energy: -368.100 where: short stacking energy: -161.321 Base-Backbone interact. energy: -1.335 local terms energy: -169.654421 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -527.068275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.068275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.807317 (E_RNA) where: Base-Base interactions energy: -390.186 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.121 local terms energy: -138.500246 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -491.823469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.823469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.280061 (E_RNA) where: Base-Base interactions energy: -358.126 where: short stacking energy: -147.724 Base-Backbone interact. energy: -1.016 local terms energy: -135.138348 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -623.489923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.489923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.973772 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -188.762 Base-Backbone interact. energy: -0.910 local terms energy: -184.306845 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -620.578711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.578711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.296822 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -190.706 Base-Backbone interact. energy: -0.884 local terms energy: -186.138107 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -57.164 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: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -597.604458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.604458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.858015 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -179.590 Base-Backbone interact. energy: -0.487 local terms energy: -176.972281 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -597.722491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.722491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504261 (E_RNA) where: Base-Base interactions energy: -438.235 where: short stacking energy: -195.165 Base-Backbone interact. energy: -0.305 local terms energy: -160.964332 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -53.379 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: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -585.966593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.966593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.753121 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.150 local terms energy: -173.802246 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -55.959 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -579.953271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.953271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.057881 (E_RNA) where: Base-Base interactions energy: -408.129 where: short stacking energy: -173.675 Base-Backbone interact. energy: 0.119 local terms energy: -177.048128 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -561.510387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.510387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.408549 (E_RNA) where: Base-Base interactions energy: -395.756 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.151 local terms energy: -167.501501 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -553.046040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227398 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -162.772 Base-Backbone interact. energy: 3.509 local terms energy: -166.316745 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -543.192212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.192212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.971125 (E_RNA) where: Base-Base interactions energy: -396.828 where: short stacking energy: -162.197 Base-Backbone interact. energy: 2.399 local terms energy: -150.542481 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -504.981916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.981916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.715782 (E_RNA) where: Base-Base interactions energy: -355.763 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.333 local terms energy: -151.619431 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -46.052 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: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -622.016370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.016370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.015586 (E_RNA) where: Base-Base interactions energy: -436.107 where: short stacking energy: -181.437 Base-Backbone interact. energy: -0.206 local terms energy: -186.703120 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -57.237 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -617.899037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.899037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.773148 (E_RNA) where: Base-Base interactions energy: -435.675 where: short stacking energy: -189.310 Base-Backbone interact. energy: -0.227 local terms energy: -183.870646 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -608.198474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.198474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.480034 (E_RNA) where: Base-Base interactions energy: -434.774 where: short stacking energy: -183.321 Base-Backbone interact. energy: -1.697 local terms energy: -174.009113 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -55.912 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: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -594.857210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.857210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.242321 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -182.311 Base-Backbone interact. energy: -0.543 local terms energy: -181.240953 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -55.144 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -578.720379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.720379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.272011 (E_RNA) where: Base-Base interactions energy: -409.805 where: short stacking energy: -177.102 Base-Backbone interact. energy: -0.622 local terms energy: -173.845513 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -56.228 Dist. restrs. and SS energy: 5.552 (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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -581.009994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.009994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.575623 (E_RNA) where: Base-Base interactions energy: -414.571 where: short stacking energy: -174.458 Base-Backbone interact. energy: 1.940 local terms energy: -169.943828 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -55.760 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -577.684944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308439 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.685 local terms energy: -155.007428 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -51.280 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: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -547.632941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.632941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.901831 (E_RNA) where: Base-Base interactions energy: -395.326 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.011 local terms energy: -154.564269 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -54.229 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -522.816242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.816242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.704503 (E_RNA) where: Base-Base interactions energy: -378.547 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.314 local terms energy: -144.842811 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -484.067294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.067294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.260957 (E_RNA) where: Base-Base interactions energy: -339.884 where: short stacking energy: -146.373 Base-Backbone interact. energy: 0.763 local terms energy: -148.139679 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -625.366750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.366750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.988233 (E_RNA) where: Base-Base interactions energy: -442.881 where: short stacking energy: -185.739 Base-Backbone interact. energy: -1.710 local terms energy: -181.397738 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -611.032386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.032386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.169217 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -184.008 Base-Backbone interact. energy: -1.168 local terms energy: -179.868694 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -612.808293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.808293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.717821 (E_RNA) where: Base-Base interactions energy: -435.167 where: short stacking energy: -178.115 Base-Backbone interact. energy: -0.213 local terms energy: -179.338121 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -58.337 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -583.766842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416048 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -176.042 Base-Backbone interact. energy: -1.406 local terms energy: -176.802441 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -54.400 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: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -585.945720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.945720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.282195 (E_RNA) where: Base-Base interactions energy: -414.032 where: short stacking energy: -184.140 Base-Backbone interact. energy: 1.384 local terms energy: -173.634172 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -54.483 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -579.551704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.551704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029668 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -174.498 Base-Backbone interact. energy: -0.084 local terms energy: -167.757170 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -53.631 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -573.656183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.656183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406486 (E_RNA) where: Base-Base interactions energy: -400.940 where: short stacking energy: -176.161 Base-Backbone interact. energy: -0.974 local terms energy: -173.492878 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -563.113639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.113639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979523 (E_RNA) where: Base-Base interactions energy: -400.270 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.969 local terms energy: -164.741147 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -532.721143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.721143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.513636 (E_RNA) where: Base-Base interactions energy: -372.692 where: short stacking energy: -163.850 Base-Backbone interact. energy: -1.594 local terms energy: -161.227879 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -482.144913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.144913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.586278 (E_RNA) where: Base-Base interactions energy: -345.649 where: short stacking energy: -138.494 Base-Backbone interact. energy: -1.672 local terms energy: -137.265984 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -630.810478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.810478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.353334 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -184.308 Base-Backbone interact. energy: 0.297 local terms energy: -200.241822 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -616.481884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.481884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.019587 (E_RNA) where: Base-Base interactions energy: -434.899 where: short stacking energy: -185.763 Base-Backbone interact. energy: -0.965 local terms energy: -181.155414 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -603.705236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.705236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.643638 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -177.682 Base-Backbone interact. energy: -0.927 local terms energy: -174.814295 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -598.510452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.510452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.253444 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -189.353 Base-Backbone interact. energy: -1.705 local terms energy: -170.634240 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -582.365843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.365843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.463110 (E_RNA) where: Base-Base interactions energy: -404.019 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.532 local terms energy: -177.912604 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -589.775213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.775213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615356 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.254 local terms energy: -176.802395 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -581.913583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.393254 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -182.239 Base-Backbone interact. energy: -0.369 local terms energy: -169.278054 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -545.057072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.057072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.709826 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.757 local terms energy: -155.391421 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -531.328428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.328428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.524379 (E_RNA) where: Base-Base interactions energy: -372.336 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.760 local terms energy: -159.428104 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -52.193 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: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -484.508033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.508033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.870829 (E_RNA) where: Base-Base interactions energy: -344.930 where: short stacking energy: -144.810 Base-Backbone interact. energy: -0.882 local terms energy: -141.059191 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 2.363 (S_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: 161 Temperature: 0.900000 Total energy: -623.624700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.624700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.459877 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -181.599 Base-Backbone interact. energy: 1.096 local terms energy: -190.297752 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -624.949992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.949992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.079170 (E_RNA) where: Base-Base interactions energy: -444.577 where: short stacking energy: -189.879 Base-Backbone interact. energy: -0.048 local terms energy: -182.454508 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -60.437 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -602.095997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.095997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.598035 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -188.239 Base-Backbone interact. energy: -1.170 local terms energy: -170.271788 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -51.595 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: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -592.561226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.561226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.974740 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -183.947 Base-Backbone interact. energy: -0.205 local terms energy: -176.264291 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -581.409885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.409885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.977244 (E_RNA) where: Base-Base interactions energy: -406.008 where: short stacking energy: -180.862 Base-Backbone interact. energy: -0.051 local terms energy: -181.918355 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -593.244871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.244871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416286 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -180.422 Base-Backbone interact. energy: -0.888 local terms energy: -174.165690 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -56.754 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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -570.539751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.539751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.327127 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -176.742 Base-Backbone interact. energy: -0.145 local terms energy: -158.505644 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -556.103767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.103767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.793077 (E_RNA) where: Base-Base interactions energy: -393.436 where: short stacking energy: -169.597 Base-Backbone interact. energy: 1.505 local terms energy: -164.861873 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.471 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: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -544.996960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.996960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.921473 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.422 local terms energy: -152.503861 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -493.378785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.378785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.012067 (E_RNA) where: Base-Base interactions energy: -365.710 where: short stacking energy: -153.792 Base-Backbone interact. energy: -1.193 local terms energy: -127.108365 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -627.911922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.911922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.758349 (E_RNA) where: Base-Base interactions energy: -442.076 where: short stacking energy: -186.961 Base-Backbone interact. energy: -0.008 local terms energy: -187.674404 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -606.169658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.169658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.992444 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -190.036 Base-Backbone interact. energy: -0.256 local terms energy: -185.360895 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -60.347 Dist. restrs. and SS energy: 2.823 (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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -601.100400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.435151 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -186.714 Base-Backbone interact. energy: -2.084 local terms energy: -171.459484 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -589.188812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.882612 (E_RNA) where: Base-Base interactions energy: -422.761 where: short stacking energy: -176.689 Base-Backbone interact. energy: -0.778 local terms energy: -168.343950 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -591.703728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.987325 (E_RNA) where: Base-Base interactions energy: -418.639 where: short stacking energy: -177.016 Base-Backbone interact. energy: 0.226 local terms energy: -175.574760 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -566.795779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.795779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743278 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -180.068 Base-Backbone interact. energy: -0.753 local terms energy: -166.209506 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -55.755 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: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -563.530213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.530213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.362037 (E_RNA) where: Base-Base interactions energy: -400.972 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.655 local terms energy: -163.734817 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -54.821 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: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -553.717205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.717205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.743896 (E_RNA) where: Base-Base interactions energy: -389.201 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.599 local terms energy: -164.944446 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -525.193725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.193725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.555156 (E_RNA) where: Base-Base interactions energy: -382.941 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.094 local terms energy: -144.520358 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.718 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: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -483.241475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.241475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.917627 (E_RNA) where: Base-Base interactions energy: -347.899 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.660 local terms energy: -136.357986 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -623.918579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.918579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.447769 (E_RNA) where: Base-Base interactions energy: -443.539 where: short stacking energy: -188.296 Base-Backbone interact. energy: -0.015 local terms energy: -181.894298 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -55.243 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: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -615.815814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.815814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.303761 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -183.277 Base-Backbone interact. energy: -0.067 local terms energy: -178.008416 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -626.772520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.772520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.236036 (E_RNA) where: Base-Base interactions energy: -431.765 where: short stacking energy: -192.270 Base-Backbone interact. energy: -0.286 local terms energy: -197.184421 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -57.379 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -595.482960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.482960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.193503 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -177.348 Base-Backbone interact. energy: -0.415 local terms energy: -171.854542 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -584.866123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.866123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016554 (E_RNA) where: Base-Base interactions energy: -409.060 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.634 local terms energy: -177.323035 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -52.520 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: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -554.692836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.692836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.209500 (E_RNA) where: Base-Base interactions energy: -395.692 where: short stacking energy: -175.118 Base-Backbone interact. energy: -0.032 local terms energy: -165.486112 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -52.542 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: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -557.947820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.947820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.222427 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.714 local terms energy: -162.833667 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -526.912004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.912004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.750756 (E_RNA) where: Base-Base interactions energy: -385.492 where: short stacking energy: -153.502 Base-Backbone interact. energy: 0.314 local terms energy: -144.572690 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 2.839 (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: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -532.396918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.396918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.277317 (E_RNA) where: Base-Base interactions energy: -373.487 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.626 local terms energy: -160.164639 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. 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: -490.432275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.432275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.431824 (E_RNA) where: Base-Base interactions energy: -352.467 where: short stacking energy: -132.842 Base-Backbone interact. energy: -0.920 local terms energy: -139.044551 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -628.534342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.534342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.732234 (E_RNA) where: Base-Base interactions energy: -451.919 where: short stacking energy: -190.062 Base-Backbone interact. energy: 0.146 local terms energy: -177.959893 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -58.118 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -630.456873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.456873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.059298 (E_RNA) where: Base-Base interactions energy: -445.428 where: short stacking energy: -179.513 Base-Backbone interact. energy: -0.734 local terms energy: -185.897629 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -52.611 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: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -606.595376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.595376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.432591 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -178.511 Base-Backbone interact. energy: 1.576 local terms energy: -181.011693 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -602.409386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.409386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.015480 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -182.446 Base-Backbone interact. energy: 1.318 local terms energy: -170.790516 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -56.407 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -577.839905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.771395 (E_RNA) where: Base-Base interactions energy: -407.300 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.285 local terms energy: -174.186540 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -578.974398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.974398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.170935 (E_RNA) where: Base-Base interactions energy: -407.731 where: short stacking energy: -174.629 Base-Backbone interact. energy: -0.002 local terms energy: -173.438718 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -57.412 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -543.600758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.600758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.000734 (E_RNA) where: Base-Base interactions energy: -398.861 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.906 local terms energy: -146.233750 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -544.019082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.019082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.222605 (E_RNA) where: Base-Base interactions energy: -391.808 where: short stacking energy: -166.317 Base-Backbone interact. energy: 0.641 local terms energy: -154.056405 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -548.809588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.809588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.856257 (E_RNA) where: Base-Base interactions energy: -394.707 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.372 local terms energy: -154.777132 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -53.084 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: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -473.687730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.687730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.415463 (E_RNA) where: Base-Base interactions energy: -336.797 where: short stacking energy: -131.903 Base-Backbone interact. energy: -0.777 local terms energy: -137.841481 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -641.693890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.693890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.019050 (E_RNA) where: Base-Base interactions energy: -455.549 where: short stacking energy: -191.879 Base-Backbone interact. energy: -0.068 local terms energy: -187.401735 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: 1.325 (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: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -614.612066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.612066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.533269 (E_RNA) where: Base-Base interactions energy: -432.669 where: short stacking energy: -186.834 Base-Backbone interact. energy: -0.206 local terms energy: -183.658245 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -53.864 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: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -620.333372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.333372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.998865 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -181.856 Base-Backbone interact. energy: -0.498 local terms energy: -192.584218 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -592.400519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.400519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.667154 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -185.090 Base-Backbone interact. energy: -1.126 local terms energy: -177.632352 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -55.206 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -576.949075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.949075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.579904 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -178.619 Base-Backbone interact. energy: -0.046 local terms energy: -173.911097 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -567.102380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.102380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.589445 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -171.855 Base-Backbone interact. energy: 0.172 local terms energy: -169.088411 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -54.642 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -541.021454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.021454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.501300 (E_RNA) where: Base-Base interactions energy: -378.006 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.329 local terms energy: -164.166486 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -53.436 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: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -551.258012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.258012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.076750 (E_RNA) where: Base-Base interactions energy: -391.097 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.114 local terms energy: -161.865970 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -54.870 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -542.336140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.336140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.714415 (E_RNA) where: Base-Base interactions energy: -387.863 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.043 local terms energy: -156.807886 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -53.948 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: 165 Temperature: 1.350000 Total energy: -494.090099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.090099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.082032 (E_RNA) where: Base-Base interactions energy: -363.363 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.424 local terms energy: -132.294866 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -624.795030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.795030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.550864 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -185.605 Base-Backbone interact. energy: -0.766 local terms energy: -188.708194 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -612.715619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.715619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.347388 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -185.204 Base-Backbone interact. energy: -0.747 local terms energy: -187.249829 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -57.350 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -597.010779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.010779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.574567 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -176.539 Base-Backbone interact. energy: -0.058 local terms energy: -189.266984 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -57.381 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -601.049258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.049258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.738516 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -192.495 Base-Backbone interact. energy: 0.283 local terms energy: -175.729941 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -589.089079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.089079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.473902 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -186.070 Base-Backbone interact. energy: -0.318 local terms energy: -174.406478 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -56.392 Dist. restrs. and SS energy: 2.385 (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: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -550.728335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.728335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.209503 (E_RNA) where: Base-Base interactions energy: -383.734 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.654 local terms energy: -166.821833 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -567.648738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.648738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.390277 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -172.834 Base-Backbone interact. energy: -1.356 local terms energy: -170.191997 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -52.794 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: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -524.397904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.397904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.865808 (E_RNA) where: Base-Base interactions energy: -376.277 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.156 local terms energy: -150.433279 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -48.090 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -552.532393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.532393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.951493 (E_RNA) where: Base-Base interactions energy: -395.446 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.788 local terms energy: -157.717712 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -481.614794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.614794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.764093 (E_RNA) where: Base-Base interactions energy: -329.808 where: short stacking energy: -129.155 Base-Backbone interact. energy: -0.383 local terms energy: -153.573340 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -629.282685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.282685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.522968 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -185.856 Base-Backbone interact. energy: -0.816 local terms energy: -193.369702 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -55.499 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -620.074198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.074198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.205845 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -188.113 Base-Backbone interact. energy: -0.807 local terms energy: -177.675063 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -54.875 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -611.392317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.392317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.650734 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -189.984 Base-Backbone interact. energy: -0.638 local terms energy: -182.369149 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -55.106 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: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -596.050395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.050395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605939 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -183.712 Base-Backbone interact. energy: -0.012 local terms energy: -183.787011 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -56.834 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -585.289794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.289794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.711648 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.347 local terms energy: -180.918684 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -55.935 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -580.778089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.778089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.922497 (E_RNA) where: Base-Base interactions energy: -411.460 where: short stacking energy: -178.778 Base-Backbone interact. energy: 0.201 local terms energy: -171.662768 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -53.797 Dist. restrs. and SS energy: 2.144 (S_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: 167 Temperature: 1.200000 Total energy: -554.232455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.232455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.546815 (E_RNA) where: Base-Base interactions energy: -382.834 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.077 local terms energy: -172.636609 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -50.501 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: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -560.875771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.875771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.015758 (E_RNA) where: Base-Base interactions energy: -393.612 where: short stacking energy: -177.538 Base-Backbone interact. energy: -0.492 local terms energy: -167.912144 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -544.553101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.553101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.050288 (E_RNA) where: Base-Base interactions energy: -380.492 where: short stacking energy: -163.733 Base-Backbone interact. energy: 0.143 local terms energy: -166.701757 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -494.258000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.258000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.273659 (E_RNA) where: Base-Base interactions energy: -360.670 where: short stacking energy: -146.734 Base-Backbone interact. energy: 0.572 local terms energy: -135.175602 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -621.193437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.193437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.407921 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -175.254 Base-Backbone interact. energy: -0.214 local terms energy: -187.807027 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -56.081 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -621.086012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.086012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.100355 (E_RNA) where: Base-Base interactions energy: -439.422 where: short stacking energy: -176.185 Base-Backbone interact. energy: -0.681 local terms energy: -182.998021 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -607.957348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.957348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.579697 (E_RNA) where: Base-Base interactions energy: -426.660 where: short stacking energy: -185.175 Base-Backbone interact. energy: -0.653 local terms energy: -182.265999 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: 1.622 (S_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: -605.384251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.384251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656944 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -196.180 Base-Backbone interact. energy: -0.409 local terms energy: -176.599782 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -58.131 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -584.222774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.222774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124458 (E_RNA) where: Base-Base interactions energy: -420.823 where: short stacking energy: -182.089 Base-Backbone interact. energy: -0.296 local terms energy: -165.005903 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -56.218 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: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -565.302772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.302772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.335063 (E_RNA) where: Base-Base interactions energy: -404.590 where: short stacking energy: -172.517 Base-Backbone interact. energy: 1.630 local terms energy: -164.375673 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.641 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: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -545.509866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.509866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.767369 (E_RNA) where: Base-Base interactions energy: -397.538 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.176 local terms energy: -150.054136 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -541.001995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.001995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827054 (E_RNA) where: Base-Base interactions energy: -388.882 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.372 local terms energy: -152.572977 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -55.021 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: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -484.782137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.782137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.158498 (E_RNA) where: Base-Base interactions energy: -350.970 where: short stacking energy: -150.521 Base-Backbone interact. energy: 0.213 local terms energy: -137.401537 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -553.478511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.478511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.810001 (E_RNA) where: Base-Base interactions energy: -393.987 where: short stacking energy: -172.507 Base-Backbone interact. energy: -0.021 local terms energy: -162.801482 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 3.331 (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: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -616.735800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.735800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.182656 (E_RNA) where: Base-Base interactions energy: -436.261 where: short stacking energy: -184.999 Base-Backbone interact. energy: -0.319 local terms energy: -182.602075 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -627.357347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.357347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.390523 (E_RNA) where: Base-Base interactions energy: -447.152 where: short stacking energy: -187.212 Base-Backbone interact. energy: -0.735 local terms energy: -181.503449 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -608.643109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.643109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.518221 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -187.327 Base-Backbone interact. energy: -0.731 local terms energy: -174.116931 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -52.776 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: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -595.981447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.981447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047439 (E_RNA) where: Base-Base interactions energy: -424.967 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.138 local terms energy: -172.942185 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -591.144107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.144107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.116598 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -177.078 Base-Backbone interact. energy: -0.712 local terms energy: -168.441847 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -55.182 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -571.216128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.216128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875424 (E_RNA) where: Base-Base interactions energy: -403.050 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.944 local terms energy: -168.881056 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -517.669785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.669785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.778590 (E_RNA) where: Base-Base interactions energy: -370.540 where: short stacking energy: -144.154 Base-Backbone interact. energy: 0.232 local terms energy: -149.470570 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -552.879085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.879085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.708685 (E_RNA) where: Base-Base interactions energy: -386.616 where: short stacking energy: -163.162 Base-Backbone interact. energy: -1.148 local terms energy: -169.945361 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -57.400 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -495.847640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.847640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.987641 (E_RNA) where: Base-Base interactions energy: -345.548 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.173 local terms energy: -152.266067 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -37.563 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -529.977473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.977473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.129197 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.745 local terms energy: -149.260741 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -625.053128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.053128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.201231 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -184.459 Base-Backbone interact. energy: -0.581 local terms energy: -182.726486 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -55.666 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: 170 Temperature: 0.950000 Total energy: -618.761893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.761893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.777956 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -193.654 Base-Backbone interact. energy: -0.416 local terms energy: -184.789522 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -56.693 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -618.827979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.827979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.865288 (E_RNA) where: Base-Base interactions energy: -441.038 where: short stacking energy: -187.285 Base-Backbone interact. energy: -0.090 local terms energy: -178.738123 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -54.526 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: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -598.936249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.936249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.607875 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -174.107 Base-Backbone interact. energy: -0.259 local terms energy: -175.943893 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: 2.672 (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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -586.673483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.673483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.424395 (E_RNA) where: Base-Base interactions energy: -420.727 where: short stacking energy: -174.136 Base-Backbone interact. energy: -0.786 local terms energy: -166.911819 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -573.787900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.631285 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -177.270 Base-Backbone interact. energy: 0.680 local terms energy: -159.875599 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -552.962341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.962341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.843070 (E_RNA) where: Base-Base interactions energy: -384.290 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.011 local terms energy: -174.542222 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -526.692917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.692917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.227135 (E_RNA) where: Base-Base interactions energy: -377.934 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.954 local terms energy: -149.339104 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 1.534 (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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -547.127097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.127097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.789507 (E_RNA) where: Base-Base interactions energy: -386.648 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.337 local terms energy: -161.804796 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -479.088422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.088422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.769931 (E_RNA) where: Base-Base interactions energy: -344.455 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.540 local terms energy: -135.774651 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -619.363598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.363598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.951036 (E_RNA) where: Base-Base interactions energy: -444.405 where: short stacking energy: -189.047 Base-Backbone interact. energy: -0.235 local terms energy: -176.311465 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -57.111 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -620.587784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.587784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.109209 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -183.316 Base-Backbone interact. energy: -0.324 local terms energy: -190.101339 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -607.128946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.128946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.898905 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -184.777 Base-Backbone interact. energy: -0.034 local terms energy: -180.685702 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -55.458 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -607.918710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.159557 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -182.556 Base-Backbone interact. energy: -0.286 local terms energy: -185.372236 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -585.930494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.930494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554517 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.007 local terms energy: -166.582901 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -575.108363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.108363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.117699 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.222 local terms energy: -172.073322 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -541.906058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.906058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.746095 (E_RNA) where: Base-Base interactions energy: -379.806 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.005 local terms energy: -166.934234 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.833 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -548.470654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.470654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.027126 (E_RNA) where: Base-Base interactions energy: -391.611 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.621 local terms energy: -158.795464 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -500.234997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.234997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.659939 (E_RNA) where: Base-Base interactions energy: -356.900 where: short stacking energy: -153.618 Base-Backbone interact. energy: 2.180 local terms energy: -147.939884 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -42.192 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: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -488.169615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.169615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.214737 (E_RNA) where: Base-Base interactions energy: -333.462 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.153 local terms energy: -155.600288 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -39.512 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: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -623.176501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.176501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.247048 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -188.693 Base-Backbone interact. energy: -1.259 local terms energy: -180.352419 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -59.210 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: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -606.126326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.126326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.183004 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -190.251 Base-Backbone interact. energy: -0.035 local terms energy: -185.210130 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -55.334 Dist. restrs. and SS energy: 2.057 (S_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: 172 Temperature: 1.000000 Total energy: -608.359304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.359304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.768733 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -179.133 Base-Backbone interact. energy: -0.217 local terms energy: -188.287248 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -596.771565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.771565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.802146 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -178.116 Base-Backbone interact. energy: -0.011 local terms energy: -179.246945 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -54.916 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -592.047528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.253462 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -173.493 Base-Backbone interact. energy: -0.284 local terms energy: -170.905709 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -588.105628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.105628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.407439 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.648 local terms energy: -182.329501 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -552.796295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.796295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.604335 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -173.638 Base-Backbone interact. energy: -1.086 local terms energy: -157.516846 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -540.056679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.056679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.224470 (E_RNA) where: Base-Base interactions energy: -397.665 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.533 local terms energy: -144.026830 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -533.588527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.387628 (E_RNA) where: Base-Base interactions energy: -371.158 where: short stacking energy: -151.795 Base-Backbone interact. energy: -1.381 local terms energy: -162.848983 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -51.769 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: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -485.222697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.222697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.518497 (E_RNA) where: Base-Base interactions energy: -340.019 where: short stacking energy: -152.075 Base-Backbone interact. energy: 2.160 local terms energy: -150.659687 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -629.192990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.192990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.386683 (E_RNA) where: Base-Base interactions energy: -444.112 where: short stacking energy: -186.154 Base-Backbone interact. energy: -0.015 local terms energy: -186.259397 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -57.725 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -618.241366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.241366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.089331 (E_RNA) where: Base-Base interactions energy: -438.150 where: short stacking energy: -183.588 Base-Backbone interact. energy: -0.588 local terms energy: -181.351343 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -56.333 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -623.791904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.791904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.747976 (E_RNA) where: Base-Base interactions energy: -436.488 where: short stacking energy: -202.499 Base-Backbone interact. energy: -0.054 local terms energy: -189.206256 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -56.697 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -587.968654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.968654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.274307 (E_RNA) where: Base-Base interactions energy: -417.199 where: short stacking energy: -171.829 Base-Backbone interact. energy: -1.093 local terms energy: -170.982420 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -588.809589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.809589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.951408 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -181.732 Base-Backbone interact. energy: -0.001 local terms energy: -165.859856 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -53.727 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -576.370174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.370174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.071428 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -181.527 Base-Backbone interact. energy: -0.267 local terms energy: -162.778488 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 2.701 (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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -556.658587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.658587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.529692 (E_RNA) where: Base-Base interactions energy: -404.322 where: short stacking energy: -180.545 Base-Backbone interact. energy: -0.453 local terms energy: -153.754714 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.789 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -551.943787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.943787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.604613 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.024 local terms energy: -162.867349 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -537.817370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.817370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.432533 (E_RNA) where: Base-Base interactions energy: -395.290 where: short stacking energy: -161.511 Base-Backbone interact. energy: 1.423 local terms energy: -145.565555 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -52.220 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: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -481.931694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.931694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.880757 (E_RNA) where: Base-Base interactions energy: -340.787 where: short stacking energy: -134.749 Base-Backbone interact. energy: -1.178 local terms energy: -146.915699 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -35.356 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: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -631.952437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.952437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.436018 (E_RNA) where: Base-Base interactions energy: -447.932 where: short stacking energy: -189.193 Base-Backbone interact. energy: -0.006 local terms energy: -185.497306 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -56.434 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: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -610.954127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.954127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.788382 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -186.544 Base-Backbone interact. energy: -0.688 local terms energy: -181.678368 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -57.070 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: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -613.509898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.509898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.567776 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -181.781 Base-Backbone interact. energy: -0.285 local terms energy: -184.380540 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -59.597 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: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -593.733757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.733757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.910311 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -171.765 Base-Backbone interact. energy: -1.201 local terms energy: -170.478120 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -591.855452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.855452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.628267 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -177.150 Base-Backbone interact. energy: -0.665 local terms energy: -171.004485 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -52.238 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: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -586.516970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.516970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276647 (E_RNA) where: Base-Base interactions energy: -416.826 where: short stacking energy: -180.904 Base-Backbone interact. energy: -0.129 local terms energy: -171.321697 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -57.283 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -573.354201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528095 (E_RNA) where: Base-Base interactions energy: -403.875 where: short stacking energy: -175.302 Base-Backbone interact. energy: -1.332 local terms energy: -168.321341 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -546.752491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.752491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.473225 (E_RNA) where: Base-Base interactions energy: -391.014 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.297 local terms energy: -158.162098 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -548.829162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.829162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.187741 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -175.503 Base-Backbone interact. energy: -0.233 local terms energy: -154.432188 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -505.135057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.135057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.360860 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.427 local terms energy: -146.930885 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -623.942000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.942000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.128493 (E_RNA) where: Base-Base interactions energy: -446.305 where: short stacking energy: -189.654 Base-Backbone interact. energy: -0.449 local terms energy: -178.374263 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -56.999 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: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -625.364306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.364306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.365699 (E_RNA) where: Base-Base interactions energy: -447.681 where: short stacking energy: -185.289 Base-Backbone interact. energy: -0.500 local terms energy: -179.184453 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -55.305 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: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -621.149435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.149435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.302006 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -189.542 Base-Backbone interact. energy: -0.003 local terms energy: -185.259099 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -57.116 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: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -598.369715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.369715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.950481 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -181.066 Base-Backbone interact. energy: -0.242 local terms energy: -171.682003 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 1.581 (S_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: 175 Temperature: 1.100000 Total energy: -611.076862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.076862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.610576 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -187.380 Base-Backbone interact. energy: -0.580 local terms energy: -180.710879 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -56.210 Dist. restrs. and SS energy: 1.534 (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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -574.283902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.283902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306384 (E_RNA) where: Base-Base interactions energy: -392.431 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.009 local terms energy: -182.866335 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -576.937041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.937041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.091782 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -179.969 Base-Backbone interact. energy: -0.201 local terms energy: -168.618636 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -52.596 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: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -570.095100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.095100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.057460 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.323 local terms energy: -170.174604 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -52.199 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -549.123238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.123238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125921 (E_RNA) where: Base-Base interactions energy: -391.484 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.372 local terms energy: -159.269997 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -515.574940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.574940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.960671 (E_RNA) where: Base-Base interactions energy: -361.291 where: short stacking energy: -149.398 Base-Backbone interact. energy: 0.791 local terms energy: -156.460163 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -632.044778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.044778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.182856 (E_RNA) where: Base-Base interactions energy: -446.090 where: short stacking energy: -189.813 Base-Backbone interact. energy: -0.316 local terms energy: -186.777457 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -56.830 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: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -627.522516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.522516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.358492 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -189.770 Base-Backbone interact. energy: -0.393 local terms energy: -194.945021 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -599.074449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.074449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.245823 (E_RNA) where: Base-Base interactions energy: -420.446 where: short stacking energy: -188.827 Base-Backbone interact. energy: -0.153 local terms energy: -178.647122 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -57.948 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -599.426682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.426682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.410971 (E_RNA) where: Base-Base interactions energy: -410.645 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.017 local terms energy: -189.748903 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -56.854 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: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -604.474242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.474242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.580398 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -184.932 Base-Backbone interact. energy: -0.248 local terms energy: -178.831986 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -58.350 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -581.180738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.180738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.476589 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -172.539 Base-Backbone interact. energy: 0.657 local terms energy: -175.048273 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -53.782 Dist. restrs. and SS energy: 2.296 (S_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: -565.644195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.644195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.640793 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.429 local terms energy: -159.886222 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -54.354 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: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -557.541516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.541516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815567 (E_RNA) where: Base-Base interactions energy: -403.545 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.128 local terms energy: -156.142547 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -56.095 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: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -548.691605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.691605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.995995 (E_RNA) where: Base-Base interactions energy: -392.663 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.056 local terms energy: -158.276767 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -526.992486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.992486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.216702 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.468 local terms energy: -155.995454 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -635.985646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.985646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.392869 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -190.945 Base-Backbone interact. energy: -0.217 local terms energy: -202.976226 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -60.790 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -621.287978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.287978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.099796 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -182.127 Base-Backbone interact. energy: -0.259 local terms energy: -185.883512 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -57.065 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: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -607.078239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.078239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.820919 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -188.688 Base-Backbone interact. energy: -0.160 local terms energy: -178.750204 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -57.089 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -599.838216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.838216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.756413 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -180.956 Base-Backbone interact. energy: 0.980 local terms energy: -179.783492 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -56.565 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: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -584.368147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.368147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.884789 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -174.834 Base-Backbone interact. energy: -1.239 local terms energy: -172.280098 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -577.589091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.589091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.285540 (E_RNA) where: Base-Base interactions energy: -404.729 where: short stacking energy: -183.790 Base-Backbone interact. energy: 0.787 local terms energy: -175.343666 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -55.774 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -563.202885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.949699 (E_RNA) where: Base-Base interactions energy: -409.575 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.655 local terms energy: -154.719333 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -54.447 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -557.128439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.536368 (E_RNA) where: Base-Base interactions energy: -392.288 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.144 local terms energy: -167.103994 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -541.181200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.181200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.467044 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.075 local terms energy: -141.267887 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -488.976198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.976198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.271484 (E_RNA) where: Base-Base interactions energy: -352.320 where: short stacking energy: -146.843 Base-Backbone interact. energy: 1.456 local terms energy: -140.407831 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -631.236380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.236380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.766032 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -177.996 Base-Backbone interact. energy: -0.469 local terms energy: -194.981474 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -621.838762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.838762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.708263 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -193.176 Base-Backbone interact. energy: -0.128 local terms energy: -183.980076 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: 1.870 (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: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -618.586262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.586262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.439687 (E_RNA) where: Base-Base interactions energy: -444.813 where: short stacking energy: -180.765 Base-Backbone interact. energy: -0.638 local terms energy: -175.988106 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -592.655662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.655662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567652 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -179.006 Base-Backbone interact. energy: -0.379 local terms energy: -173.065016 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -53.134 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -584.780649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.780649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.918048 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -176.123 Base-Backbone interact. energy: 0.997 local terms energy: -170.022462 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -55.779 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: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -577.191128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.191128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.887410 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -180.044 Base-Backbone interact. energy: -0.213 local terms energy: -168.707252 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -59.155 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -568.039468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968763 (E_RNA) where: Base-Base interactions energy: -404.066 where: short stacking energy: -169.954 Base-Backbone interact. energy: -1.216 local terms energy: -164.687199 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -53.079 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: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -559.197495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.197495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.391510 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -179.614 Base-Backbone interact. energy: -0.401 local terms energy: -150.483243 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: 2.194 (S_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: 178 Temperature: 1.300000 Total energy: -550.680574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.680574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.946482 (E_RNA) where: Base-Base interactions energy: -393.105 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.090 local terms energy: -158.751019 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -51.104 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: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -489.262931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.262931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.812757 (E_RNA) where: Base-Base interactions energy: -336.259 where: short stacking energy: -140.356 Base-Backbone interact. energy: -1.908 local terms energy: -151.646626 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -629.174144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.174144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.086240 (E_RNA) where: Base-Base interactions energy: -450.731 where: short stacking energy: -190.779 Base-Backbone interact. energy: -0.886 local terms energy: -179.469126 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -57.345 Dist. restrs. and SS energy: 1.912 (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: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -615.875077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.875077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.589152 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -182.517 Base-Backbone interact. energy: -0.171 local terms energy: -185.014476 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -606.556924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.556924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.559977 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -177.207 Base-Backbone interact. energy: -1.492 local terms energy: -187.381086 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: 2.003 (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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -598.868866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553464 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -186.450 Base-Backbone interact. energy: -0.225 local terms energy: -168.992339 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -54.020 Dist. restrs. and SS energy: 2.685 (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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -586.660236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.660236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.020259 (E_RNA) where: Base-Base interactions energy: -414.435 where: short stacking energy: -176.701 Base-Backbone interact. energy: -0.535 local terms energy: -174.050146 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -54.631 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -570.177505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.177505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.466661 (E_RNA) where: Base-Base interactions energy: -405.774 where: short stacking energy: -170.672 Base-Backbone interact. energy: -2.337 local terms energy: -164.355917 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -557.728954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.728954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.752352 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.212 local terms energy: -154.401702 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -53.555 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -558.955371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.955371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352807 (E_RNA) where: Base-Base interactions energy: -402.122 where: short stacking energy: -171.213 Base-Backbone interact. energy: -0.025 local terms energy: -157.206184 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -530.958427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.958427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.492539 (E_RNA) where: Base-Base interactions energy: -380.299 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.449 local terms energy: -152.744415 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.313 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: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -474.075994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.075994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.940979 (E_RNA) where: Base-Base interactions energy: -337.738 where: short stacking energy: -137.414 Base-Backbone interact. energy: -0.958 local terms energy: -137.245086 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -36.565 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -632.901825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.901825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.477430 (E_RNA) where: Base-Base interactions energy: -439.759 where: short stacking energy: -183.330 Base-Backbone interact. energy: -0.017 local terms energy: -195.701613 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -611.974144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.974144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.108444 (E_RNA) where: Base-Base interactions energy: -438.225 where: short stacking energy: -188.617 Base-Backbone interact. energy: -0.636 local terms energy: -175.247808 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -608.464824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.464824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.215649 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.825 local terms energy: -178.765678 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -603.398154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.398154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.070491 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -187.142 Base-Backbone interact. energy: -0.691 local terms energy: -174.612355 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -580.196286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.196286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528293 (E_RNA) where: Base-Base interactions energy: -407.058 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.098 local terms energy: -176.372833 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: 3.332 (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: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -571.302167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.302167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.154975 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -180.327 Base-Backbone interact. energy: -0.732 local terms energy: -162.991531 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -562.729423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.729423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707938 (E_RNA) where: Base-Base interactions energy: -412.753 where: short stacking energy: -181.226 Base-Backbone interact. energy: -0.290 local terms energy: -150.665286 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -564.624846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.624846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.249302 (E_RNA) where: Base-Base interactions energy: -402.767 where: short stacking energy: -177.727 Base-Backbone interact. energy: -1.509 local terms energy: -160.973732 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -53.742 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: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -515.824452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.824452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.145513 (E_RNA) where: Base-Base interactions energy: -375.420 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.738 local terms energy: -141.987443 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -487.039013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.039013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.185083 (E_RNA) where: Base-Base interactions energy: -357.914 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.116 local terms energy: -131.155093 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -40.397 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -626.615813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.615813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.653513 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -185.065 Base-Backbone interact. energy: -0.037 local terms energy: -191.034837 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -608.072986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.072986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.017257 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -191.995 Base-Backbone interact. energy: -0.008 local terms energy: -180.371491 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -50.721 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: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -600.755205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.755205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.332182 (E_RNA) where: Base-Base interactions energy: -423.603 where: short stacking energy: -180.309 Base-Backbone interact. energy: -0.061 local terms energy: -177.668454 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -54.659 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: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -594.055161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.055161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886774 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -180.674 Base-Backbone interact. energy: -0.620 local terms energy: -172.104412 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -599.344323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.344323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.958613 (E_RNA) where: Base-Base interactions energy: -425.190 where: short stacking energy: -174.854 Base-Backbone interact. energy: -0.821 local terms energy: -174.947758 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -51.669 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: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -572.911533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.911533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.206989 (E_RNA) where: Base-Base interactions energy: -395.467 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.623 local terms energy: -179.116281 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -57.706 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -560.168679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.168679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.397836 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.383 local terms energy: -177.632349 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -49.401 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: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -566.544509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.544509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.682520 (E_RNA) where: Base-Base interactions energy: -396.473 where: short stacking energy: -176.051 Base-Backbone interact. energy: -0.666 local terms energy: -170.543272 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -54.620 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -577.002758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881667 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.639 local terms energy: -172.256936 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -53.546 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -482.105925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.105925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.612364 (E_RNA) where: Base-Base interactions energy: -324.419 where: short stacking energy: -133.603 Base-Backbone interact. energy: -0.979 local terms energy: -157.215069 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -45.883 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: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -624.013885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.013885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.411839 (E_RNA) where: Base-Base interactions energy: -449.426 where: short stacking energy: -189.163 Base-Backbone interact. energy: -0.003 local terms energy: -176.982285 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -54.198 Dist. restrs. and SS energy: 2.398 (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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -612.778293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.778293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.947024 (E_RNA) where: Base-Base interactions energy: -431.805 where: short stacking energy: -183.873 Base-Backbone interact. energy: -0.425 local terms energy: -182.716773 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -57.445 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: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -597.236678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.236678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.506625 (E_RNA) where: Base-Base interactions energy: -430.163 where: short stacking energy: -182.124 Base-Backbone interact. energy: -0.155 local terms energy: -169.188186 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -604.995045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.995045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198107 (E_RNA) where: Base-Base interactions energy: -435.913 where: short stacking energy: -187.386 Base-Backbone interact. energy: -0.218 local terms energy: -170.067026 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -56.685 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: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -594.646972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.646972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360727 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -180.343 Base-Backbone interact. energy: -0.267 local terms energy: -168.830529 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -581.916089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.916089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068832 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -179.524 Base-Backbone interact. energy: -0.184 local terms energy: -173.453401 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -52.712 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: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -566.831389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.831389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.240316 (E_RNA) where: Base-Base interactions energy: -399.934 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.623 local terms energy: -167.683006 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -531.849618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.849618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.183654 (E_RNA) where: Base-Base interactions energy: -372.842 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.157 local terms energy: -160.184549 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -47.940 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: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -542.628851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.628851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.851171 (E_RNA) where: Base-Base interactions energy: -382.067 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.066 local terms energy: -161.718143 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.584 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: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -455.201831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.201831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.992457 (E_RNA) where: Base-Base interactions energy: -309.299 where: short stacking energy: -125.329 Base-Backbone interact. energy: -0.277 local terms energy: -147.416230 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -622.684845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.684845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.745111 (E_RNA) where: Base-Base interactions energy: -440.872 where: short stacking energy: -193.393 Base-Backbone interact. energy: -0.678 local terms energy: -184.195636 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -57.916 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: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -608.716781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.716781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.393927 (E_RNA) where: Base-Base interactions energy: -433.806 where: short stacking energy: -186.062 Base-Backbone interact. energy: 0.091 local terms energy: -175.679437 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -601.759478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.759478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.829877 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -186.874 Base-Backbone interact. energy: -0.946 local terms energy: -176.072009 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -55.377 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -599.024403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.024403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.997040 (E_RNA) where: Base-Base interactions energy: -428.438 where: short stacking energy: -179.046 Base-Backbone interact. energy: -0.288 local terms energy: -172.270559 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -56.357 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -586.094555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.094555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.713488 (E_RNA) where: Base-Base interactions energy: -407.181 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.176 local terms energy: -179.356172 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -575.979551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.979551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965953 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -178.674 Base-Backbone interact. energy: -0.534 local terms energy: -158.759992 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -56.225 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: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -561.022881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.022881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.487262 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -159.640 Base-Backbone interact. energy: -1.520 local terms energy: -170.601397 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -543.300931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.300931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914895 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.374 local terms energy: -158.234774 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -52.951 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: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -530.138514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.138514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.480847 (E_RNA) where: Base-Base interactions energy: -378.811 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.382 local terms energy: -153.287806 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -473.285077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.285077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.206149 (E_RNA) where: Base-Base interactions energy: -352.631 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.066 local terms energy: -121.508841 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -9.149 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -622.291232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.291232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.913358 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -179.154 Base-Backbone interact. energy: -2.572 local terms energy: -184.272231 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -57.533 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -608.925948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.925948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.643890 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -179.982 Base-Backbone interact. energy: -0.189 local terms energy: -180.532144 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -603.111204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.479182 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -183.975 Base-Backbone interact. energy: -1.262 local terms energy: -178.010117 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: 1.368 (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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -578.418290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.418290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.533060 (E_RNA) where: Base-Base interactions energy: -414.314 where: short stacking energy: -185.048 Base-Backbone interact. energy: -0.353 local terms energy: -167.865772 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -590.184991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.184991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994858 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -184.221 Base-Backbone interact. energy: -0.084 local terms energy: -167.959048 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 1.810 (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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -578.024166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290157 (E_RNA) where: Base-Base interactions energy: -415.936 where: short stacking energy: -178.641 Base-Backbone interact. energy: 0.328 local terms energy: -164.681925 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -54.059 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: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -559.309874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.309874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.528220 (E_RNA) where: Base-Base interactions energy: -390.117 where: short stacking energy: -169.145 Base-Backbone interact. energy: 3.242 local terms energy: -174.653259 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -550.237903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.237903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.177165 (E_RNA) where: Base-Base interactions energy: -386.817 where: short stacking energy: -160.832 Base-Backbone interact. energy: -1.151 local terms energy: -164.209172 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -495.961277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.961277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.646260 (E_RNA) where: Base-Base interactions energy: -347.698 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.322 local terms energy: -151.625750 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -508.704802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.704802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.445085 (E_RNA) where: Base-Base interactions energy: -363.654 where: short stacking energy: -154.528 Base-Backbone interact. energy: -2.183 local terms energy: -146.608725 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -46.971 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: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -621.053243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.053243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.425744 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -194.539 Base-Backbone interact. energy: -0.521 local terms energy: -191.467869 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -55.960 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -617.237467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.237467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.962339 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -185.618 Base-Backbone interact. energy: -0.476 local terms energy: -184.499633 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -57.883 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -601.066039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.066039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735204 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -177.925 Base-Backbone interact. energy: -0.004 local terms energy: -178.042472 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -54.612 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: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -612.703063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.703063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.154142 (E_RNA) where: Base-Base interactions energy: -431.123 where: short stacking energy: -181.372 Base-Backbone interact. energy: -1.244 local terms energy: -182.787647 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: 2.451 (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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -569.246109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.246109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.060022 (E_RNA) where: Base-Base interactions energy: -387.256 where: short stacking energy: -178.241 Base-Backbone interact. energy: -0.654 local terms energy: -185.150508 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -54.421 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -574.547411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.548328 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -173.010 Base-Backbone interact. energy: 0.709 local terms energy: -173.831010 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -57.965 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: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -554.868408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.868408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.384895 (E_RNA) where: Base-Base interactions energy: -395.710 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.801 local terms energy: -159.873526 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.312 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: 185 Temperature: 1.250000 Total energy: -554.103443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.103443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.733988 (E_RNA) where: Base-Base interactions energy: -390.399 where: short stacking energy: -159.172 Base-Backbone interact. energy: -1.245 local terms energy: -164.090238 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.263 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -499.625124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.625124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.160773 (E_RNA) where: Base-Base interactions energy: -350.558 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.697 local terms energy: -152.906185 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 4.536 (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: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -491.987487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.987487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.744883 (E_RNA) where: Base-Base interactions energy: -358.243 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.310 local terms energy: -135.191138 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -629.332016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.332016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.646242 (E_RNA) where: Base-Base interactions energy: -431.790 where: short stacking energy: -188.904 Base-Backbone interact. energy: -0.418 local terms energy: -198.438148 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -58.966 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: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -617.249669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.249669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.608294 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -183.519 Base-Backbone interact. energy: -0.408 local terms energy: -179.774181 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -58.803 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -610.004130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.004130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.847082 (E_RNA) where: Base-Base interactions energy: -429.246 where: short stacking energy: -175.642 Base-Backbone interact. energy: -0.086 local terms energy: -182.515300 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -52.828 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: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -594.106783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.106783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.643190 (E_RNA) where: Base-Base interactions energy: -412.992 where: short stacking energy: -180.499 Base-Backbone interact. energy: -1.461 local terms energy: -182.190797 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -58.704 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -574.861248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803665 (E_RNA) where: Base-Base interactions energy: -407.336 where: short stacking energy: -166.580 Base-Backbone interact. energy: -1.201 local terms energy: -167.267149 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -563.095985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.095985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069116 (E_RNA) where: Base-Base interactions energy: -400.672 where: short stacking energy: -177.586 Base-Backbone interact. energy: -0.505 local terms energy: -165.892607 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -566.494820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.494820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.032599 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.620 local terms energy: -167.533375 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -532.839094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.839094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.840744 (E_RNA) where: Base-Base interactions energy: -377.625 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.800 local terms energy: -156.415249 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 2.002 (S_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: -553.765366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.765366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.484151 (E_RNA) where: Base-Base interactions energy: -399.862 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.375 local terms energy: -156.246660 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -487.890001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.890001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.377097 (E_RNA) where: Base-Base interactions energy: -354.916 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.103 local terms energy: -136.358080 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -617.998779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.998779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.274832 (E_RNA) where: Base-Base interactions energy: -427.281 where: short stacking energy: -185.787 Base-Backbone interact. energy: -0.297 local terms energy: -191.695987 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -59.214 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: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -625.631239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.631239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.262339 (E_RNA) where: Base-Base interactions energy: -448.675 where: short stacking energy: -193.824 Base-Backbone interact. energy: -0.663 local terms energy: -177.924241 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -626.496099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.496099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.246981 (E_RNA) where: Base-Base interactions energy: -440.417 where: short stacking energy: -196.447 Base-Backbone interact. energy: -0.056 local terms energy: -187.773337 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -605.396860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.396860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.500716 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.220 local terms energy: -189.567496 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -56.273 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -578.503518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.503518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.141215 (E_RNA) where: Base-Base interactions energy: -406.358 where: short stacking energy: -179.165 Base-Backbone interact. energy: -0.392 local terms energy: -172.390426 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -570.733616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.733616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280603 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -180.057 Base-Backbone interact. energy: -0.662 local terms energy: -175.019544 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -565.335692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.173215 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -182.875 Base-Backbone interact. energy: -0.624 local terms energy: -157.235961 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -56.212 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: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -531.027632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.027632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.423557 (E_RNA) where: Base-Base interactions energy: -379.746 where: short stacking energy: -148.979 Base-Backbone interact. energy: 0.086 local terms energy: -153.763753 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 2.396 (S_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: 187 Temperature: 1.300000 Total energy: -535.244765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.244765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.231634 (E_RNA) where: Base-Base interactions energy: -377.109 where: short stacking energy: -174.983 Base-Backbone interact. energy: -0.454 local terms energy: -159.668603 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -50.876 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: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -482.771883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.771883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.006142 (E_RNA) where: Base-Base interactions energy: -337.293 where: short stacking energy: -134.830 Base-Backbone interact. energy: -0.646 local terms energy: -146.066907 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -44.171 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -628.500793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.500793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.491696 (E_RNA) where: Base-Base interactions energy: -444.589 where: short stacking energy: -188.838 Base-Backbone interact. energy: -0.048 local terms energy: -187.854150 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -57.084 Dist. restrs. and SS energy: 3.991 (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: 188 Temperature: 0.950000 Total energy: -619.097034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.097034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.660800 (E_RNA) where: Base-Base interactions energy: -444.684 where: short stacking energy: -178.002 Base-Backbone interact. energy: -0.630 local terms energy: -176.346921 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -54.884 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -606.233009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.034735 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -188.720 Base-Backbone interact. energy: -0.529 local terms energy: -175.837969 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -61.056 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -607.732349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.732349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.187487 (E_RNA) where: Base-Base interactions energy: -436.034 where: short stacking energy: -179.181 Base-Backbone interact. energy: -0.109 local terms energy: -174.044431 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -584.872975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.872975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.300208 (E_RNA) where: Base-Base interactions energy: -409.290 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.582 local terms energy: -176.427534 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -562.705090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.705090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.751729 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -175.136 Base-Backbone interact. energy: -0.005 local terms energy: -173.903147 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -51.913 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -558.324299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.324299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782036 (E_RNA) where: Base-Base interactions energy: -401.783 where: short stacking energy: -171.154 Base-Backbone interact. energy: -1.333 local terms energy: -156.666132 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -555.229447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.229447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653238 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.041 local terms energy: -154.748767 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -527.482172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.482172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.497770 (E_RNA) where: Base-Base interactions energy: -390.013 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.177 local terms energy: -141.307562 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -550.317494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.317494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.466370 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.265 local terms energy: -172.244943 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -55.753 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -624.814714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.814714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.304683 (E_RNA) where: Base-Base interactions energy: -442.772 where: short stacking energy: -182.751 Base-Backbone interact. energy: -0.721 local terms energy: -182.811395 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -56.572 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -630.656855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.656855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.642338 (E_RNA) where: Base-Base interactions energy: -451.102 where: short stacking energy: -189.044 Base-Backbone interact. energy: -0.577 local terms energy: -180.963787 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -54.684 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: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -612.559307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.559307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.201007 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -185.383 Base-Backbone interact. energy: -0.288 local terms energy: -178.231696 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -592.893864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.893864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.323325 (E_RNA) where: Base-Base interactions energy: -425.203 where: short stacking energy: -174.088 Base-Backbone interact. energy: -0.044 local terms energy: -170.075709 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -54.736 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: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -571.139456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.139456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807514 (E_RNA) where: Base-Base interactions energy: -405.273 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.284 local terms energy: -167.250755 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.499 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: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -561.121136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.121136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.465239 (E_RNA) where: Base-Base interactions energy: -388.409 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.315 local terms energy: -172.741339 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -580.183096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.183096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.180610 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.019 local terms energy: -177.711520 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -549.055174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.055174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.112522 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -174.380 Base-Backbone interact. energy: -1.796 local terms energy: -158.658060 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -523.629391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.629391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.838900 (E_RNA) where: Base-Base interactions energy: -376.670 where: short stacking energy: -159.012 Base-Backbone interact. energy: 0.672 local terms energy: -149.840295 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -511.452416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.452416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122563 (E_RNA) where: Base-Base interactions energy: -344.092 where: short stacking energy: -143.453 Base-Backbone interact. energy: -1.411 local terms energy: -166.620231 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -630.928874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.928874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.966577 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -190.987 Base-Backbone interact. energy: -0.052 local terms energy: -193.780551 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -622.167043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.167043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.298944 (E_RNA) where: Base-Base interactions energy: -436.962 where: short stacking energy: -190.317 Base-Backbone interact. energy: -0.574 local terms energy: -186.762569 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -57.789 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: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -609.955302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.955302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.240530 (E_RNA) where: Base-Base interactions energy: -427.096 where: short stacking energy: -185.331 Base-Backbone interact. energy: -2.937 local terms energy: -180.207221 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -58.128 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -593.983357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.505003 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -175.308 Base-Backbone interact. energy: -0.742 local terms energy: -172.959023 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -600.462047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.462047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.994458 (E_RNA) where: Base-Base interactions energy: -416.202 where: short stacking energy: -178.977 Base-Backbone interact. energy: -0.727 local terms energy: -186.065847 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -554.711375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.711375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.781214 (E_RNA) where: Base-Base interactions energy: -390.370 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.739 local terms energy: -166.672643 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -575.826525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064013 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.815 local terms energy: -174.980790 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -55.340 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -570.216840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.216840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000499 (E_RNA) where: Base-Base interactions energy: -394.620 where: short stacking energy: -176.869 Base-Backbone interact. energy: 0.179 local terms energy: -176.559840 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -537.239869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.239869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.091593 (E_RNA) where: Base-Base interactions energy: -382.343 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.479 local terms energy: -155.268917 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -479.861398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.861398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.813542 (E_RNA) where: Base-Base interactions energy: -333.349 where: short stacking energy: -136.443 Base-Backbone interact. energy: -0.334 local terms energy: -148.130099 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -627.795761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.795761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.735293 (E_RNA) where: Base-Base interactions energy: -433.113 where: short stacking energy: -176.231 Base-Backbone interact. energy: -0.592 local terms energy: -195.030662 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -58.313 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: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -623.731705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.731705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.092675 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -189.449 Base-Backbone interact. energy: -0.368 local terms energy: -187.895843 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -55.395 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -608.331161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.331161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.203354 (E_RNA) where: Base-Base interactions energy: -430.154 where: short stacking energy: -185.069 Base-Backbone interact. energy: -1.246 local terms energy: -177.804157 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -55.298 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -605.330933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.330933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225775 (E_RNA) where: Base-Base interactions energy: -427.015 where: short stacking energy: -190.147 Base-Backbone interact. energy: -0.213 local terms energy: -179.997487 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -56.240 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -577.922473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.922473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.877804 (E_RNA) where: Base-Base interactions energy: -413.607 where: short stacking energy: -171.408 Base-Backbone interact. energy: 3.280 local terms energy: -169.550995 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -560.567462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.567462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.259530 (E_RNA) where: Base-Base interactions energy: -407.568 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.720 local terms energy: -154.972141 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -53.809 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -537.978056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.978056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.314390 (E_RNA) where: Base-Base interactions energy: -386.811 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.611 local terms energy: -151.892741 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -555.459561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.459561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.083789 (E_RNA) where: Base-Base interactions energy: -385.365 where: short stacking energy: -168.372 Base-Backbone interact. energy: 1.729 local terms energy: -172.448538 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -46.396 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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -546.470055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.470055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578446 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.617 local terms energy: -166.184761 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -55.328 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: 191 Temperature: 1.350000 Total energy: -524.469697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.469697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.817513 (E_RNA) where: Base-Base interactions energy: -377.071 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.125 local terms energy: -149.620583 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -633.151817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.151817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.073938 (E_RNA) where: Base-Base interactions energy: -453.418 where: short stacking energy: -181.915 Base-Backbone interact. energy: -0.012 local terms energy: -182.644327 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -52.481 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: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -615.425862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.425862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.513878 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -187.572 Base-Backbone interact. energy: -0.312 local terms energy: -187.859143 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -56.483 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -607.370985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.370985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167882 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -182.537 Base-Backbone interact. energy: -0.551 local terms energy: -183.468349 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -57.686 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: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -597.166722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.166722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.879708 (E_RNA) where: Base-Base interactions energy: -418.976 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.546 local terms energy: -178.356968 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -580.952383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.644274 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -174.778 Base-Backbone interact. energy: -1.255 local terms energy: -171.822227 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -54.251 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -584.531313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.531313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.010476 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -190.398 Base-Backbone interact. energy: -0.291 local terms energy: -165.700150 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -563.631409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.631409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.017454 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -173.520 Base-Backbone interact. energy: -0.726 local terms energy: -170.783472 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -53.989 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -558.068707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.068707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.647343 (E_RNA) where: Base-Base interactions energy: -394.924 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.695 local terms energy: -166.027921 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -544.310618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.310618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.884540 (E_RNA) where: Base-Base interactions energy: -394.747 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.431 local terms energy: -150.706825 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -50.505 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: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -491.395960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.395960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.577294 (E_RNA) where: Base-Base interactions energy: -352.935 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.550 local terms energy: -140.092338 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -629.634286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.634286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.825714 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -185.891 Base-Backbone interact. energy: 0.089 local terms energy: -193.356212 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -58.994 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -627.719680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.719680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.760243 (E_RNA) where: Base-Base interactions energy: -447.145 where: short stacking energy: -183.286 Base-Backbone interact. energy: -0.489 local terms energy: -181.126829 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -57.448 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: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -601.595732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.595732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.130080 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -184.443 Base-Backbone interact. energy: -0.025 local terms energy: -169.970460 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -54.462 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -598.122577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.122577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.581299 (E_RNA) where: Base-Base interactions energy: -416.571 where: short stacking energy: -177.702 Base-Backbone interact. energy: -0.172 local terms energy: -183.838947 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -53.881 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: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -600.979127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.267902 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -178.317 Base-Backbone interact. energy: -0.244 local terms energy: -180.244043 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -574.826315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.056099 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.270 local terms energy: -162.458844 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -48.930 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: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -587.870750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.936365 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -179.207 Base-Backbone interact. energy: -0.793 local terms energy: -173.262128 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -558.343146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.343146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.803316 (E_RNA) where: Base-Base interactions energy: -398.042 where: short stacking energy: -170.196 Base-Backbone interact. energy: 0.200 local terms energy: -160.960661 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -528.876007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.876007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.567817 (E_RNA) where: Base-Base interactions energy: -390.729 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.086 local terms energy: -140.752683 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -500.647582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.647582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.103490 (E_RNA) where: Base-Base interactions energy: -354.208 where: short stacking energy: -140.532 Base-Backbone interact. energy: -1.223 local terms energy: -146.671974 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -626.266617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.266617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.673844 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -187.746 Base-Backbone interact. energy: -0.444 local terms energy: -192.171144 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -619.984715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.984715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.532639 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -178.727 Base-Backbone interact. energy: -0.218 local terms energy: -195.290883 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -56.857 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -591.420035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.420035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.753050 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.782 local terms energy: -177.433035 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -57.304 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -594.203497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.203497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.850418 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -181.188 Base-Backbone interact. energy: -0.230 local terms energy: -171.327231 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -58.390 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: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -574.616019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.616019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.037692 (E_RNA) where: Base-Base interactions energy: -404.042 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.460 local terms energy: -170.536310 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -584.117292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.117292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252394 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.027 local terms energy: -174.515726 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -54.869 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: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -594.729963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.729963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.798546 (E_RNA) where: Base-Base interactions energy: -423.139 where: short stacking energy: -171.399 Base-Backbone interact. energy: 3.591 local terms energy: -177.250539 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 2.069 (S_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: 194 Temperature: 1.250000 Total energy: -515.355720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.355720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.167390 (E_RNA) where: Base-Base interactions energy: -367.226 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.108 local terms energy: -149.832912 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -45.338 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: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -502.626997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.626997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.810153 (E_RNA) where: Base-Base interactions energy: -359.376 where: short stacking energy: -151.334 Base-Backbone interact. energy: 2.031 local terms energy: -147.464988 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 2.183 (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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -513.755767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.755767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.186367 (E_RNA) where: Base-Base interactions energy: -368.422 where: short stacking energy: -148.951 Base-Backbone interact. energy: -0.034 local terms energy: -146.729845 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -630.290664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.290664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.688922 (E_RNA) where: Base-Base interactions energy: -446.895 where: short stacking energy: -188.896 Base-Backbone interact. energy: -1.778 local terms energy: -183.015827 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -53.064 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -609.140784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.140784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.085970 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -181.040 Base-Backbone interact. energy: -0.763 local terms energy: -182.195666 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -56.829 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -603.113907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.113907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.119204 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -179.900 Base-Backbone interact. energy: -0.305 local terms energy: -168.428329 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -608.576961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.576961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.519399 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -185.742 Base-Backbone interact. energy: -0.283 local terms energy: -180.477363 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -591.085198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.085198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.242017 (E_RNA) where: Base-Base interactions energy: -411.332 where: short stacking energy: -173.389 Base-Backbone interact. energy: 1.088 local terms energy: -181.997742 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -54.546 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -571.699739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.699739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.028242 (E_RNA) where: Base-Base interactions energy: -409.198 where: short stacking energy: -174.131 Base-Backbone interact. energy: -0.446 local terms energy: -163.383884 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -54.720 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -576.272469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.272469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.445542 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -183.816 Base-Backbone interact. energy: -0.825 local terms energy: -179.535274 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -546.191218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.783040 (E_RNA) where: Base-Base interactions energy: -395.998 where: short stacking energy: -166.459 Base-Backbone interact. energy: 0.704 local terms energy: -153.489083 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -504.736068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.736068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.645878 (E_RNA) where: Base-Base interactions energy: -357.459 where: short stacking energy: -150.132 Base-Backbone interact. energy: -0.935 local terms energy: -147.252436 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -501.152455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.152455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.333954 (E_RNA) where: Base-Base interactions energy: -362.999 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.139 local terms energy: -139.196106 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -628.031885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.031885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.873469 (E_RNA) where: Base-Base interactions energy: -444.017 where: short stacking energy: -191.476 Base-Backbone interact. energy: -0.537 local terms energy: -185.319280 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -57.385 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: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -619.817743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.817743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.442072 (E_RNA) where: Base-Base interactions energy: -440.346 where: short stacking energy: -189.397 Base-Backbone interact. energy: 0.014 local terms energy: -183.109656 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -54.639 Dist. restrs. and SS energy: 3.624 (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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -608.212037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.212037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.914236 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -196.116 Base-Backbone interact. energy: -0.252 local terms energy: -179.896895 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -603.032205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.032205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.442838 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -191.381 Base-Backbone interact. energy: -1.033 local terms energy: -169.269732 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -582.551646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.551646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.239879 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -176.251 Base-Backbone interact. energy: -0.852 local terms energy: -178.603708 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -562.059668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.059668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707334 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.846 local terms energy: -155.465311 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -562.897653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.897653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.305699 (E_RNA) where: Base-Base interactions energy: -389.822 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.440 local terms energy: -174.044119 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -560.448552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.448552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.495088 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -175.104 Base-Backbone interact. energy: -0.096 local terms energy: -163.839085 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -533.417719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.417719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.138047 (E_RNA) where: Base-Base interactions energy: -376.640 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.228 local terms energy: -158.270004 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -477.926974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.926974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.596638 (E_RNA) where: Base-Base interactions energy: -336.923 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.533 local terms energy: -142.140432 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -42.525 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: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -627.563697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.563697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.904248 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -187.135 Base-Backbone interact. energy: -0.945 local terms energy: -185.627570 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -630.122941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.122941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.581410 (E_RNA) where: Base-Base interactions energy: -442.239 where: short stacking energy: -190.842 Base-Backbone interact. energy: -0.177 local terms energy: -190.165019 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -58.566 Dist. restrs. and SS energy: 2.458 (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: 197 Temperature: 1.000000 Total energy: -601.209255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.209255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.620002 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.021 local terms energy: -179.013997 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -590.911460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.911460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.880634 (E_RNA) where: Base-Base interactions energy: -412.687 where: short stacking energy: -177.691 Base-Backbone interact. energy: 0.343 local terms energy: -180.537417 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -589.330650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.330650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.730493 (E_RNA) where: Base-Base interactions energy: -420.872 where: short stacking energy: -179.367 Base-Backbone interact. energy: -0.863 local terms energy: -168.995031 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -55.960 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -585.582326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.582326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.778856 (E_RNA) where: Base-Base interactions energy: -418.551 where: short stacking energy: -187.666 Base-Backbone interact. energy: -0.295 local terms energy: -168.933076 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -56.770 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -572.409310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.409310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.464011 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -178.768 Base-Backbone interact. energy: -0.757 local terms energy: -167.565922 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -57.389 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: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -561.540417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.402919 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -175.927 Base-Backbone interact. energy: -0.883 local terms energy: -146.211435 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.515 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -542.717380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.717380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.981534 (E_RNA) where: Base-Base interactions energy: -364.685 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.707 local terms energy: -179.589318 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 2.264 (S_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: 197 Temperature: 1.350000 Total energy: -482.717392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.717392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.790590 (E_RNA) where: Base-Base interactions energy: -364.093 where: short stacking energy: -156.612 Base-Backbone interact. energy: 1.236 local terms energy: -121.933147 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -629.921460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.921460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.687947 (E_RNA) where: Base-Base interactions energy: -451.793 where: short stacking energy: -196.824 Base-Backbone interact. energy: -0.745 local terms energy: -178.149236 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -56.753 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -611.637339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.637339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.422703 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -178.694 Base-Backbone interact. energy: -0.012 local terms energy: -187.949957 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -600.628583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.628583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.620504 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -173.631 Base-Backbone interact. energy: -0.915 local terms energy: -187.063362 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -582.007092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.007092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.589793 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -179.151 Base-Backbone interact. energy: 1.237 local terms energy: -172.474870 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -54.196 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -601.936880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.936880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.580956 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -183.065 Base-Backbone interact. energy: -0.139 local terms energy: -176.418984 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -55.515 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -590.196799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.343977 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -181.751 Base-Backbone interact. energy: -0.632 local terms energy: -164.737899 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. 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: -549.502221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.502221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.669441 (E_RNA) where: Base-Base interactions energy: -387.362 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.335 local terms energy: -163.972754 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -42.648 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -543.495185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.495185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.780653 (E_RNA) where: Base-Base interactions energy: -391.292 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.037 local terms energy: -153.452099 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -493.143724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.143724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.709800 (E_RNA) where: Base-Base interactions energy: -366.461 where: short stacking energy: -144.781 Base-Backbone interact. energy: -0.749 local terms energy: -127.500089 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -41.889 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: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -503.606005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.606005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.612104 (E_RNA) where: Base-Base interactions energy: -361.691 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.422 local terms energy: -143.499006 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -623.429760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.429760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.414730 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -183.622 Base-Backbone interact. energy: -0.599 local terms energy: -190.299433 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -615.128147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.128147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.483231 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -180.101 Base-Backbone interact. energy: 0.122 local terms energy: -178.159008 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -53.151 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: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -604.071826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.234192 (E_RNA) where: Base-Base interactions energy: -424.470 where: short stacking energy: -190.553 Base-Backbone interact. energy: -0.158 local terms energy: -181.606626 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -55.941 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -594.963607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.963607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.941909 (E_RNA) where: Base-Base interactions energy: -421.219 where: short stacking energy: -177.951 Base-Backbone interact. energy: -0.136 local terms energy: -175.587070 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -584.013581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.013581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.432522 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.568 local terms energy: -175.842148 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -563.944091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.944091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.948428 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -163.501 Base-Backbone interact. energy: -1.284 local terms energy: -159.029883 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -538.235144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.235144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.961967 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -165.953 Base-Backbone interact. energy: 1.004 local terms energy: -155.368222 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 1.727 (S_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: 199 Temperature: 1.250000 Total energy: -506.690395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.690395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.895570 (E_RNA) where: Base-Base interactions energy: -367.844 where: short stacking energy: -152.184 Base-Backbone interact. energy: 0.276 local terms energy: -142.326838 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -537.689971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.689971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.483569 (E_RNA) where: Base-Base interactions energy: -392.710 where: short stacking energy: -164.840 Base-Backbone interact. energy: 0.777 local terms energy: -147.550689 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -49.361 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: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -484.170041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.170041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.696355 (E_RNA) where: Base-Base interactions energy: -332.516 where: short stacking energy: -139.457 Base-Backbone interact. energy: -0.079 local terms energy: -153.101469 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -42.223 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: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -622.563050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.563050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.966978 (E_RNA) where: Base-Base interactions energy: -446.072 where: short stacking energy: -196.611 Base-Backbone interact. energy: -0.900 local terms energy: -177.994427 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -55.689 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -618.370388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.370388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.013118 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -183.501 Base-Backbone interact. energy: -0.243 local terms energy: -185.825662 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -53.131 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: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -600.775943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.775943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.912189 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -178.757 Base-Backbone interact. energy: -0.097 local terms energy: -176.185353 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 2.136 (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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -602.756087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.756087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.567147 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -189.304 Base-Backbone interact. energy: -0.953 local terms energy: -179.073504 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -588.961965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.961965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.281037 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -178.261 Base-Backbone interact. energy: -0.586 local terms energy: -173.263234 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -54.517 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: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -588.746132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.746132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671454 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.582 local terms energy: -169.315208 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -53.964 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: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -508.220022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.220022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.910879 (E_RNA) where: Base-Base interactions energy: -349.167 where: short stacking energy: -140.871 Base-Backbone interact. energy: -2.045 local terms energy: -157.699090 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -510.886536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.886536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.360944 (E_RNA) where: Base-Base interactions energy: -360.699 where: short stacking energy: -144.646 Base-Backbone interact. energy: 0.107 local terms energy: -152.768863 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -549.248973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.248973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.104621 (E_RNA) where: Base-Base interactions energy: -389.971 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.233 local terms energy: -160.900803 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -482.702423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.702423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.696343 (E_RNA) where: Base-Base interactions energy: -342.947 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.120 local terms energy: -140.629612 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -624.160910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.160910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.747512 (E_RNA) where: Base-Base interactions energy: -440.477 where: short stacking energy: -195.580 Base-Backbone interact. energy: -1.124 local terms energy: -184.145907 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -56.587 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -614.629317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.629317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.007483 (E_RNA) where: Base-Base interactions energy: -437.900 where: short stacking energy: -186.113 Base-Backbone interact. energy: -0.655 local terms energy: -178.451853 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -51.861 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: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -609.473644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.646073 (E_RNA) where: Base-Base interactions energy: -430.781 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.025 local terms energy: -180.839945 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -600.036513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.036513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.681120 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -180.489 Base-Backbone interact. energy: -0.079 local terms energy: -177.003625 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -601.709465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.709465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.939305 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -185.792 Base-Backbone interact. energy: -0.002 local terms energy: -173.853675 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -56.612 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: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -561.010101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.010101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.946847 (E_RNA) where: Base-Base interactions energy: -397.513 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.946 local terms energy: -164.487641 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -539.189185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.189185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.640398 (E_RNA) where: Base-Base interactions energy: -382.467 where: short stacking energy: -148.702 Base-Backbone interact. energy: -0.809 local terms energy: -157.364589 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -44.735 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: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -538.180050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.180050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.413922 (E_RNA) where: Base-Base interactions energy: -381.080 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.443 local terms energy: -157.890470 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.093 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: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -539.686547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.686547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.719294 (E_RNA) where: Base-Base interactions energy: -372.129 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.131 local terms energy: -168.458594 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -489.392504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.392504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.563350 (E_RNA) where: Base-Base interactions energy: -341.015 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.424 local terms energy: -149.124690 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -626.615869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.615869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.099914 (E_RNA) where: Base-Base interactions energy: -439.652 where: short stacking energy: -187.096 Base-Backbone interact. energy: -0.978 local terms energy: -187.469847 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -50.379 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: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -611.719362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.719362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.093871 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -184.009 Base-Backbone interact. energy: -0.010 local terms energy: -177.093600 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -56.020 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -611.237474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.237474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.829394 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -182.564 Base-Backbone interact. energy: -0.131 local terms energy: -185.304240 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -599.638606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.638606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.367341 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -177.265 Base-Backbone interact. energy: -0.766 local terms energy: -172.255055 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -586.639015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.639015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.159210 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -165.798 Base-Backbone interact. energy: -1.274 local terms energy: -167.443996 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -578.691316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.691316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.471874 (E_RNA) where: Base-Base interactions energy: -407.268 where: short stacking energy: -179.098 Base-Backbone interact. energy: -0.454 local terms energy: -172.750389 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -52.314 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -506.934797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.934797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.226794 (E_RNA) where: Base-Base interactions energy: -362.431 where: short stacking energy: -142.074 Base-Backbone interact. energy: -0.299 local terms energy: -145.496376 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -38.735 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: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -521.187398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.187398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.694371 (E_RNA) where: Base-Base interactions energy: -371.922 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.859 local terms energy: -149.913658 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -520.135297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.135297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.283925 (E_RNA) where: Base-Base interactions energy: -366.873 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.916 local terms energy: -154.494948 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -527.172306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.172306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.461483 (E_RNA) where: Base-Base interactions energy: -367.508 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.538 local terms energy: -162.415159 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -48.763 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -612.374821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.374821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.299660 (E_RNA) where: Base-Base interactions energy: -440.233 where: short stacking energy: -193.836 Base-Backbone interact. energy: 0.037 local terms energy: -174.104489 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -612.365257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.365257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.774099 (E_RNA) where: Base-Base interactions energy: -438.657 where: short stacking energy: -183.841 Base-Backbone interact. energy: -0.006 local terms energy: -176.111336 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -55.720 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -624.850996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.850996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.570165 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -190.552 Base-Backbone interact. energy: -0.090 local terms energy: -185.116919 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -59.877 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -604.950180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.950180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.238253 (E_RNA) where: Base-Base interactions energy: -421.550 where: short stacking energy: -185.467 Base-Backbone interact. energy: -0.131 local terms energy: -185.556966 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -52.693 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: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -579.376844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.376844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.777966 (E_RNA) where: Base-Base interactions energy: -407.575 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.176 local terms energy: -172.027073 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -574.065207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373123 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -174.919 Base-Backbone interact. energy: -0.637 local terms energy: -168.078011 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -53.518 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: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -521.531853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.531853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.671077 (E_RNA) where: Base-Base interactions energy: -368.296 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.179 local terms energy: -156.196863 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -540.609212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.609212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.372818 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.194 local terms energy: -163.873481 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -516.600050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.600050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.892260 (E_RNA) where: Base-Base interactions energy: -358.824 where: short stacking energy: -152.338 Base-Backbone interact. energy: -1.652 local terms energy: -158.416231 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 2.292 (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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -551.402656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.973153 (E_RNA) where: Base-Base interactions energy: -372.450 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.573 local terms energy: -180.949608 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -54.329 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -619.357897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.357897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.028734 (E_RNA) where: Base-Base interactions energy: -448.156 where: short stacking energy: -192.820 Base-Backbone interact. energy: -0.437 local terms energy: -172.436261 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -613.388788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.388788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.742150 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -187.992 Base-Backbone interact. energy: -0.105 local terms energy: -181.783715 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -609.634759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.634759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.027882 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -187.017 Base-Backbone interact. energy: -0.535 local terms energy: -184.797685 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -603.913627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.913627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293718 (E_RNA) where: Base-Base interactions energy: -429.937 where: short stacking energy: -176.758 Base-Backbone interact. energy: -1.154 local terms energy: -175.202530 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -587.159076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.159076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234326 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -182.038 Base-Backbone interact. energy: -0.181 local terms energy: -169.547637 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -565.022088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.022088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.971357 (E_RNA) where: Base-Base interactions energy: -398.712 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.329 local terms energy: -166.930636 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -48.106 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -550.601510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.601510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.758737 (E_RNA) where: Base-Base interactions energy: -393.685 where: short stacking energy: -171.641 Base-Backbone interact. energy: 0.373 local terms energy: -159.446744 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -505.832494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.832494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.374730 (E_RNA) where: Base-Base interactions energy: -354.096 where: short stacking energy: -156.096 Base-Backbone interact. energy: -1.141 local terms energy: -152.138434 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -42.893 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: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -562.484296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.484296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179495 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.005 local terms energy: -170.326121 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -58.681 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -512.147298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.147298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.635666 (E_RNA) where: Base-Base interactions energy: -355.385 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.066 local terms energy: -158.184535 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -631.479844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.479844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.681091 (E_RNA) where: Base-Base interactions energy: -443.770 where: short stacking energy: -192.146 Base-Backbone interact. energy: 0.300 local terms energy: -189.211545 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -613.145867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.145867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.280741 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -186.005 Base-Backbone interact. energy: -0.216 local terms energy: -178.754741 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -56.223 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: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -620.377990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.377990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.919085 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -191.695 Base-Backbone interact. energy: -0.042 local terms energy: -182.106172 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -595.606498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.595844 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -181.681 Base-Backbone interact. energy: 2.889 local terms energy: -175.192656 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -586.739436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.739436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.941089 (E_RNA) where: Base-Base interactions energy: -414.172 where: short stacking energy: -177.085 Base-Backbone interact. energy: -0.776 local terms energy: -174.992833 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -54.942 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: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -570.821979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.821979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540735 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -183.775 Base-Backbone interact. energy: -0.185 local terms energy: -156.141107 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -549.420186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.420186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.507868 (E_RNA) where: Base-Base interactions energy: -393.476 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.531 local terms energy: -156.501540 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -555.332294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.332294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.321675 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.109 local terms energy: -154.339518 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -490.014023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.014023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.178629 (E_RNA) where: Base-Base interactions energy: -337.199 where: short stacking energy: -137.936 Base-Backbone interact. energy: 0.957 local terms energy: -154.935900 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -511.136054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.136054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.708546 (E_RNA) where: Base-Base interactions energy: -366.983 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.664 local terms energy: -144.061085 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -48.851 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: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -623.393830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.393830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.581843 (E_RNA) where: Base-Base interactions energy: -435.664 where: short stacking energy: -186.776 Base-Backbone interact. energy: -0.529 local terms energy: -190.389278 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -607.328226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.328226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.446299 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -183.557 Base-Backbone interact. energy: -0.699 local terms energy: -178.735089 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -49.849 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: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -613.018846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.018846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.237678 (E_RNA) where: Base-Base interactions energy: -431.606 where: short stacking energy: -183.995 Base-Backbone interact. energy: -0.422 local terms energy: -182.209280 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -591.209671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.209671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513031 (E_RNA) where: Base-Base interactions energy: -413.407 where: short stacking energy: -180.204 Base-Backbone interact. energy: -0.761 local terms energy: -178.344099 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -579.237177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.237177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.808782 (E_RNA) where: Base-Base interactions energy: -417.232 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.344 local terms energy: -164.232712 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -579.450386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.386926 (E_RNA) where: Base-Base interactions energy: -403.782 where: short stacking energy: -172.668 Base-Backbone interact. energy: -0.094 local terms energy: -177.511326 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -569.322149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.322149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.110053 (E_RNA) where: Base-Base interactions energy: -398.922 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.572 local terms energy: -173.615720 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -56.397 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -534.787026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.787026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.171986 (E_RNA) where: Base-Base interactions energy: -380.415 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.512 local terms energy: -155.244506 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -535.314184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.314184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.755742 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.010 local terms energy: -152.782881 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.619 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -462.566299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.566299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.401482 (E_RNA) where: Base-Base interactions energy: -330.688 where: short stacking energy: -136.620 Base-Backbone interact. energy: -1.279 local terms energy: -132.433817 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -626.535373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.535373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.511078 (E_RNA) where: Base-Base interactions energy: -441.984 where: short stacking energy: -184.749 Base-Backbone interact. energy: -0.434 local terms energy: -186.093027 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -624.113725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.113725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.763864 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -182.936 Base-Backbone interact. energy: -1.263 local terms energy: -189.243208 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -596.402089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.402089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.649472 (E_RNA) where: Base-Base interactions energy: -417.273 where: short stacking energy: -176.982 Base-Backbone interact. energy: -0.269 local terms energy: -181.107827 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -597.124784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.124784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.372956 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -181.088 Base-Backbone interact. energy: -1.022 local terms energy: -175.121170 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -56.289 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -587.761904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.034998 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -175.645 Base-Backbone interact. energy: -0.124 local terms energy: -167.354166 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -52.677 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -582.851665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.416517 (E_RNA) where: Base-Base interactions energy: -409.392 where: short stacking energy: -174.224 Base-Backbone interact. energy: 0.135 local terms energy: -175.158758 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -54.630 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: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -575.867268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.195004 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.251 local terms energy: -175.511021 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -51.997 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: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -558.704892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.704892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.118256 (E_RNA) where: Base-Base interactions energy: -392.288 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.048 local terms energy: -168.781824 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -51.836 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: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -547.116941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.116941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.336127 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.230 local terms energy: -150.159947 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 2.219 (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: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -461.426899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.426899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.370485 (E_RNA) where: Base-Base interactions energy: -331.759 where: short stacking energy: -125.599 Base-Backbone interact. energy: -0.035 local terms energy: -130.576647 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -624.975690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.975690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.757088 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -195.271 Base-Backbone interact. energy: -1.132 local terms energy: -187.516700 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -60.861 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -605.652572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.652572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.736403 (E_RNA) where: Base-Base interactions energy: -433.092 where: short stacking energy: -184.435 Base-Backbone interact. energy: -0.555 local terms energy: -173.089261 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -606.857883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.857883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.737023 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -193.339 Base-Backbone interact. energy: -0.069 local terms energy: -167.757393 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -56.253 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: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -606.766097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.766097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.168360 (E_RNA) where: Base-Base interactions energy: -436.937 where: short stacking energy: -195.203 Base-Backbone interact. energy: -0.904 local terms energy: -169.327033 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -56.109 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -590.005617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699725 (E_RNA) where: Base-Base interactions energy: -421.482 where: short stacking energy: -176.450 Base-Backbone interact. energy: -1.384 local terms energy: -168.834259 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -53.953 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: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -571.218899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.218899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.265730 (E_RNA) where: Base-Base interactions energy: -416.921 where: short stacking energy: -180.610 Base-Backbone interact. energy: -0.776 local terms energy: -154.568494 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -57.077 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: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -570.920906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.920906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.619933 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -181.339 Base-Backbone interact. energy: -0.419 local terms energy: -159.265401 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 2.699 (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: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -548.152436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.852650 (E_RNA) where: Base-Base interactions energy: -375.899 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.385 local terms energy: -173.568692 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -532.023816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.023816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789509 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.495 local terms energy: -162.522075 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 1.766 (S_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: 208 Temperature: 1.350000 Total energy: -477.649118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.649118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.680390 (E_RNA) where: Base-Base interactions energy: -335.081 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.332 local terms energy: -145.268202 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -627.646845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.646845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.371486 (E_RNA) where: Base-Base interactions energy: -441.455 where: short stacking energy: -193.560 Base-Backbone interact. energy: -0.168 local terms energy: -187.748635 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -57.521 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: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -607.001835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.001835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.127042 (E_RNA) where: Base-Base interactions energy: -433.148 where: short stacking energy: -184.735 Base-Backbone interact. energy: -0.540 local terms energy: -174.439208 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -54.724 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: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -611.011889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.011889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.628811 (E_RNA) where: Base-Base interactions energy: -447.279 where: short stacking energy: -194.210 Base-Backbone interact. energy: 1.356 local terms energy: -167.705522 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -57.084 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -591.395432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.837534 (E_RNA) where: Base-Base interactions energy: -411.757 where: short stacking energy: -187.576 Base-Backbone interact. energy: -0.247 local terms energy: -180.833865 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -56.407 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: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -593.139021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.139021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.947393 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -185.423 Base-Backbone interact. energy: -0.013 local terms energy: -167.780802 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 1.808 (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: 209 Temperature: 1.150000 Total energy: -572.780057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.780057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.831241 (E_RNA) where: Base-Base interactions energy: -419.386 where: short stacking energy: -181.641 Base-Backbone interact. energy: -0.063 local terms energy: -155.382611 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -580.564487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.564487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714615 (E_RNA) where: Base-Base interactions energy: -398.488 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.260 local terms energy: -183.966746 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -53.463 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: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -521.342447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.342447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.466996 (E_RNA) where: Base-Base interactions energy: -374.731 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.604 local terms energy: -147.132739 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -516.956213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.956213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.328622 (E_RNA) where: Base-Base interactions energy: -377.001 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.611 local terms energy: -141.716121 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -500.415403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.415403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.840159 (E_RNA) where: Base-Base interactions energy: -346.533 where: short stacking energy: -155.198 Base-Backbone interact. energy: 0.204 local terms energy: -156.511121 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -51.826 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: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -626.641327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.641327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.719723 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -184.342 Base-Backbone interact. energy: -0.929 local terms energy: -191.638278 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -56.313 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -614.699003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.699003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.940906 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -180.146 Base-Backbone interact. energy: 1.023 local terms energy: -194.517111 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -608.831106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.831106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.326158 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -177.541 Base-Backbone interact. energy: -0.536 local terms energy: -185.387116 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -56.782 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: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -596.210825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.210825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.394025 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -177.561 Base-Backbone interact. energy: -0.050 local terms energy: -179.555616 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 2.183 (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: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -591.939001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483275 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -184.208 Base-Backbone interact. energy: -0.344 local terms energy: -182.551292 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -55.834 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: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -572.847078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.847078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.629250 (E_RNA) where: Base-Base interactions energy: -410.996 where: short stacking energy: -189.004 Base-Backbone interact. energy: -0.174 local terms energy: -162.458398 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -560.857786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.857786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.749987 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -169.247 Base-Backbone interact. energy: -1.099 local terms energy: -154.922061 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -540.596462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.596462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896714 (E_RNA) where: Base-Base interactions energy: -391.834 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.244 local terms energy: -149.818075 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -40.402 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: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -512.543402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.543402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.906246 (E_RNA) where: Base-Base interactions energy: -363.296 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.565 local terms energy: -150.045378 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -527.200824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.200824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.408286 (E_RNA) where: Base-Base interactions energy: -382.454 where: short stacking energy: -162.111 Base-Backbone interact. energy: 1.335 local terms energy: -148.288965 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -617.183410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.183410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.645777 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -186.489 Base-Backbone interact. energy: -0.044 local terms energy: -186.717888 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -54.749 Dist. restrs. and SS energy: 2.462 (S_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: 211 Temperature: 0.950000 Total energy: -615.858061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.858061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.422623 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -180.427 Base-Backbone interact. energy: -1.239 local terms energy: -176.457089 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -56.886 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: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -611.087497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.087497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.711712 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -189.279 Base-Backbone interact. energy: -0.511 local terms energy: -171.860767 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -599.327086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.327086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.487413 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -190.797 Base-Backbone interact. energy: -0.952 local terms energy: -170.490923 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -595.732581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.732581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.493732 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -176.929 Base-Backbone interact. energy: -0.042 local terms energy: -178.285214 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -56.869 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: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -577.826432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.425996 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -171.180 Base-Backbone interact. energy: 0.195 local terms energy: -173.595932 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -52.913 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: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -560.425134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.425134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.277260 (E_RNA) where: Base-Base interactions energy: -392.496 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.007 local terms energy: -168.774116 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -544.945101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.945101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.750835 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -154.496 Base-Backbone interact. energy: -0.716 local terms energy: -157.339706 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -501.230799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.230799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.118822 (E_RNA) where: Base-Base interactions energy: -361.437 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.057 local terms energy: -140.624815 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -522.598069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.598069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.658553 (E_RNA) where: Base-Base interactions energy: -374.019 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.422 local terms energy: -150.217776 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -44.939 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -626.428656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.428656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.892020 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -185.148 Base-Backbone interact. energy: -1.382 local terms energy: -186.691166 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -58.633 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: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -619.010507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.010507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.245974 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -187.597 Base-Backbone interact. energy: 1.006 local terms energy: -180.947862 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -56.545 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: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -609.162779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.162779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.611747 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -189.231 Base-Backbone interact. energy: 1.173 local terms energy: -192.788854 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -594.341002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.341002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.952665 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -176.113 Base-Backbone interact. energy: -0.660 local terms energy: -176.977050 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -55.997 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: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -590.476979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.476979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.148670 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -161.138 Base-Backbone interact. energy: 0.557 local terms energy: -174.931297 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -578.114607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.114607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931862 (E_RNA) where: Base-Base interactions energy: -410.199 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.459 local terms energy: -170.274089 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -580.443162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686218 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -164.225 Base-Backbone interact. energy: 1.086 local terms energy: -175.350688 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -564.655754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.655754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.412315 (E_RNA) where: Base-Base interactions energy: -404.001 where: short stacking energy: -175.009 Base-Backbone interact. energy: 8.781 local terms energy: -172.192029 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -54.857 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -537.285818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.285818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.671066 (E_RNA) where: Base-Base interactions energy: -394.113 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.266 local terms energy: -145.291982 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -517.107826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.107826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.310242 (E_RNA) where: Base-Base interactions energy: -376.752 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.017 local terms energy: -141.541307 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -55.729 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: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -627.100969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.100969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.756129 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -187.527 Base-Backbone interact. energy: -1.015 local terms energy: -192.320926 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -57.032 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: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -613.885700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.885700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.150073 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -184.791 Base-Backbone interact. energy: -0.292 local terms energy: -184.871124 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -54.199 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -603.816323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.816323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.672860 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -182.535 Base-Backbone interact. energy: -0.600 local terms energy: -176.464536 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -601.283447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.283447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.119255 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -184.373 Base-Backbone interact. energy: 0.430 local terms energy: -175.262961 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -52.493 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: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -587.814627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231264 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -179.679 Base-Backbone interact. energy: -0.888 local terms energy: -162.769969 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -580.275175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.907082 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -167.763 Base-Backbone interact. energy: -1.047 local terms energy: -162.647446 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -540.620332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.620332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.312069 (E_RNA) where: Base-Base interactions energy: -374.239 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.296 local terms energy: -167.776650 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -552.021737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.021737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.867115 (E_RNA) where: Base-Base interactions energy: -381.844 where: short stacking energy: -181.313 Base-Backbone interact. energy: 0.066 local terms energy: -171.088216 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -538.710494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.710494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.790053 (E_RNA) where: Base-Base interactions energy: -373.230 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.206 local terms energy: -166.354789 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -495.957477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.957477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.066799 (E_RNA) where: Base-Base interactions energy: -352.152 where: short stacking energy: -142.935 Base-Backbone interact. energy: -1.239 local terms energy: -143.675629 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 1.109 (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: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -617.137582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.137582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.434647 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -180.183 Base-Backbone interact. energy: -0.820 local terms energy: -187.403224 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -54.458 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -619.252381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.252381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.430773 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -189.245 Base-Backbone interact. energy: -0.085 local terms energy: -183.866807 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -57.174 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -609.719009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.719009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.764100 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -182.524 Base-Backbone interact. energy: 0.804 local terms energy: -180.792827 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -57.178 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: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -599.024921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.024921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.913643 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -185.668 Base-Backbone interact. energy: -1.499 local terms energy: -166.512286 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -589.983034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.735266 (E_RNA) where: Base-Base interactions energy: -416.516 where: short stacking energy: -191.184 Base-Backbone interact. energy: -1.109 local terms energy: -174.111173 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -571.561687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.561687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.704206 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -175.736 Base-Backbone interact. energy: -0.675 local terms energy: -166.158961 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -54.628 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: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -556.476674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.476674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.715497 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -165.281 Base-Backbone interact. energy: 0.028 local terms energy: -156.925752 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -45.303 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: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -550.088842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.088842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.090664 (E_RNA) where: Base-Base interactions energy: -380.491 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.155 local terms energy: -170.444398 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -51.918 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: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -538.108784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.108784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.360184 (E_RNA) where: Base-Base interactions energy: -377.448 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.008 local terms energy: -161.904761 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.390 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: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -479.744120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.744120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.815510 (E_RNA) where: Base-Base interactions energy: -340.187 where: short stacking energy: -137.958 Base-Backbone interact. energy: -0.211 local terms energy: -141.417389 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 2.071 (S_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: 215 Temperature: 0.900000 Total energy: -621.291735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.291735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.462930 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -192.785 Base-Backbone interact. energy: 1.227 local terms energy: -184.938076 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -611.236180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.236180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.368577 (E_RNA) where: Base-Base interactions energy: -436.018 where: short stacking energy: -181.008 Base-Backbone interact. energy: -0.400 local terms energy: -176.950148 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -52.085 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: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -611.603862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.603862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.375095 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -186.412 Base-Backbone interact. energy: -0.504 local terms energy: -184.313245 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -605.558592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.558592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.092200 (E_RNA) where: Base-Base interactions energy: -422.346 where: short stacking energy: -185.244 Base-Backbone interact. energy: -0.002 local terms energy: -184.744481 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -56.743 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -591.195547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.195547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840693 (E_RNA) where: Base-Base interactions energy: -417.494 where: short stacking energy: -180.350 Base-Backbone interact. energy: 0.326 local terms energy: -175.672638 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -580.464045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.464045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.034526 (E_RNA) where: Base-Base interactions energy: -408.492 where: short stacking energy: -181.984 Base-Backbone interact. energy: -0.425 local terms energy: -174.118094 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -565.520267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.520267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.737829 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.702 local terms energy: -160.131306 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -55.324 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: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -573.037220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.037220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.183401 (E_RNA) where: Base-Base interactions energy: -410.635 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.298 local terms energy: -163.250541 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -50.826 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: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -544.796697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.796697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.259096 (E_RNA) where: Base-Base interactions energy: -377.536 where: short stacking energy: -153.374 Base-Backbone interact. energy: 0.641 local terms energy: -169.364547 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -481.278511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.278511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.046260 (E_RNA) where: Base-Base interactions energy: -340.409 where: short stacking energy: -137.018 Base-Backbone interact. energy: -0.284 local terms energy: -143.353052 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -624.708160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.708160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.741530 (E_RNA) where: Base-Base interactions energy: -437.390 where: short stacking energy: -183.669 Base-Backbone interact. energy: 0.049 local terms energy: -188.400852 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -609.176547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.176547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.322972 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -188.489 Base-Backbone interact. energy: -0.656 local terms energy: -191.712643 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -54.723 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: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -611.215126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.215126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.552988 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -183.113 Base-Backbone interact. energy: -0.294 local terms energy: -182.095418 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -54.730 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -604.748375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.748375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.097723 (E_RNA) where: Base-Base interactions energy: -432.390 where: short stacking energy: -184.036 Base-Backbone interact. energy: 1.396 local terms energy: -176.103895 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -591.348673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.348673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.074402 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -191.877 Base-Backbone interact. energy: -0.178 local terms energy: -165.334760 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -583.675539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.446256 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -174.947 Base-Backbone interact. energy: -0.403 local terms energy: -174.404509 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -56.229 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -548.972630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.972630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.648279 (E_RNA) where: Base-Base interactions energy: -395.161 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.125 local terms energy: -155.362617 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -547.355593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.355593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.092130 (E_RNA) where: Base-Base interactions energy: -393.083 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.336 local terms energy: -154.673201 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -533.434587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.434587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.098414 (E_RNA) where: Base-Base interactions energy: -393.972 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.412 local terms energy: -141.714597 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 2.664 (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: 216 Temperature: 1.350000 Total energy: -477.411018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.411018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.031416 (E_RNA) where: Base-Base interactions energy: -335.920 where: short stacking energy: -136.728 Base-Backbone interact. energy: -0.777 local terms energy: -142.334316 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -35.308 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: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -619.570205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.570205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.705525 (E_RNA) where: Base-Base interactions energy: -448.275 where: short stacking energy: -186.952 Base-Backbone interact. energy: -0.827 local terms energy: -172.603974 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -56.350 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: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -607.685790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.685790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.178277 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -186.735 Base-Backbone interact. energy: -0.688 local terms energy: -182.979408 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -56.009 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -612.514019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.514019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.003322 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -185.864 Base-Backbone interact. energy: -0.586 local terms energy: -188.797103 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -54.525 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: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -590.456300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.456300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.048838 (E_RNA) where: Base-Base interactions energy: -419.015 where: short stacking energy: -179.554 Base-Backbone interact. energy: -0.570 local terms energy: -172.463716 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -56.400 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: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -589.520370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.346211 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.919 local terms energy: -177.472416 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -582.771469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.771469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479034 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -179.582 Base-Backbone interact. energy: -0.209 local terms energy: -174.189487 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -56.467 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -577.392054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.392054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053507 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -185.039 Base-Backbone interact. energy: -0.722 local terms energy: -164.308402 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -559.585296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.585296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.019458 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.121 local terms energy: -170.380202 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -547.112493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.112493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.602800 (E_RNA) where: Base-Base interactions energy: -398.600 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.202 local terms energy: -149.800882 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -494.683663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.683663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.140255 (E_RNA) where: Base-Base interactions energy: -337.137 where: short stacking energy: -139.646 Base-Backbone interact. energy: -0.323 local terms energy: -158.680257 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -41.550 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: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -624.081978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.081978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.709932 (E_RNA) where: Base-Base interactions energy: -441.160 where: short stacking energy: -182.299 Base-Backbone interact. energy: -0.789 local terms energy: -182.760724 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -620.045656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.045656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.497696 (E_RNA) where: Base-Base interactions energy: -447.859 where: short stacking energy: -191.391 Base-Backbone interact. energy: -0.614 local terms energy: -173.024576 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -612.930369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.930369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.374030 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -183.471 Base-Backbone interact. energy: -0.125 local terms energy: -181.214375 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -598.638856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.638856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.711231 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -188.816 Base-Backbone interact. energy: -0.453 local terms energy: -182.905626 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -595.452876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.452876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403492 (E_RNA) where: Base-Base interactions energy: -414.688 where: short stacking energy: -173.764 Base-Backbone interact. energy: -0.052 local terms energy: -182.663569 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -572.147618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.147618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.932894 (E_RNA) where: Base-Base interactions energy: -397.508 where: short stacking energy: -176.459 Base-Backbone interact. energy: -1.055 local terms energy: -177.370175 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -54.386 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -545.921754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.921754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.816532 (E_RNA) where: Base-Base interactions energy: -388.264 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.315 local terms energy: -159.237671 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -51.248 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -550.301891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.301891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.315446 (E_RNA) where: Base-Base interactions energy: -390.942 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.184 local terms energy: -160.189833 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -527.421735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.421735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.190275 (E_RNA) where: Base-Base interactions energy: -365.512 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.108 local terms energy: -163.570736 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.232 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: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -479.637817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.637817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.480898 (E_RNA) where: Base-Base interactions energy: -330.703 where: short stacking energy: -128.380 Base-Backbone interact. energy: 0.796 local terms energy: -150.573854 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -623.723363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.723363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.040082 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -185.627 Base-Backbone interact. energy: -0.021 local terms energy: -187.191087 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -55.955 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: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -613.463232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.463232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.012783 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -188.185 Base-Backbone interact. energy: -0.826 local terms energy: -178.824151 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -605.329159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.329159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.604998 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -176.008 Base-Backbone interact. energy: 0.011 local terms energy: -184.571076 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -56.549 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: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -610.369261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.369261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.547216 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -179.552 Base-Backbone interact. energy: -1.046 local terms energy: -181.207122 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -587.187287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536830 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.389 local terms energy: -165.969487 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -581.505028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.505028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714181 (E_RNA) where: Base-Base interactions energy: -417.744 where: short stacking energy: -174.681 Base-Backbone interact. energy: 0.176 local terms energy: -166.145594 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -54.930 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: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -569.205141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.268653 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -180.519 Base-Backbone interact. energy: -0.218 local terms energy: -161.112904 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -56.070 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -536.417309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.417309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.776358 (E_RNA) where: Base-Base interactions energy: -391.622 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.698 local terms energy: -145.456116 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -546.198444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.198444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.765820 (E_RNA) where: Base-Base interactions energy: -386.244 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.022 local terms energy: -161.499322 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -46.322 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -467.766707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.766707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.918162 (E_RNA) where: Base-Base interactions energy: -337.550 where: short stacking energy: -132.473 Base-Backbone interact. energy: -1.410 local terms energy: -130.957707 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -624.142561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.142561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.342313 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -181.039 Base-Backbone interact. energy: -0.810 local terms energy: -196.494212 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -57.111 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -616.370569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.370569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.600538 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -186.980 Base-Backbone interact. energy: -0.125 local terms energy: -179.040432 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 1.230 (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: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -602.928174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.928174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.029529 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -178.966 Base-Backbone interact. energy: -0.160 local terms energy: -177.483259 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -55.765 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -598.704358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.704358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.244220 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -180.825 Base-Backbone interact. energy: -0.642 local terms energy: -178.661040 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -55.153 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: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -603.157707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.157707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.073364 (E_RNA) where: Base-Base interactions energy: -432.546 where: short stacking energy: -183.781 Base-Backbone interact. energy: -0.907 local terms energy: -171.620605 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -54.554 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -576.344451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897747 (E_RNA) where: Base-Base interactions energy: -414.120 where: short stacking energy: -175.221 Base-Backbone interact. energy: 0.439 local terms energy: -164.216544 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -50.391 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: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -553.986550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.986550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.818476 (E_RNA) where: Base-Base interactions energy: -401.023 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.948 local terms energy: -153.848056 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -47.574 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: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -547.616260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.884664 (E_RNA) where: Base-Base interactions energy: -384.265 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.359 local terms energy: -166.260867 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -503.516978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.516978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.161763 (E_RNA) where: Base-Base interactions energy: -355.491 where: short stacking energy: -146.631 Base-Backbone interact. energy: -1.085 local terms energy: -147.584929 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -461.418838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.418838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.336027 (E_RNA) where: Base-Base interactions energy: -331.707 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.340 local terms energy: -131.289298 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -36.257 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -617.093384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.093384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.990591 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -188.715 Base-Backbone interact. energy: 0.768 local terms energy: -179.273994 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -55.111 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -617.142480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.142480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.415515 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -188.855 Base-Backbone interact. energy: -1.381 local terms energy: -178.775854 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -607.803518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.803518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.920227 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -179.191 Base-Backbone interact. energy: -0.379 local terms energy: -179.928643 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -58.204 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -600.649179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.649179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173640 (E_RNA) where: Base-Base interactions energy: -437.167 where: short stacking energy: -178.034 Base-Backbone interact. energy: 0.376 local terms energy: -165.383250 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -55.479 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -613.718498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.718498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.769024 (E_RNA) where: Base-Base interactions energy: -439.415 where: short stacking energy: -184.344 Base-Backbone interact. energy: -0.079 local terms energy: -176.274711 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -583.339059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.339059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695832 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -183.363 Base-Backbone interact. energy: -0.378 local terms energy: -164.564635 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -51.538 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -544.563415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.563415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.899540 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -169.055 Base-Backbone interact. energy: 0.523 local terms energy: -156.052794 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -526.434240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.434240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.748314 (E_RNA) where: Base-Base interactions energy: -370.802 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.083 local terms energy: -157.863449 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -46.985 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: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -493.753201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.753201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.886984 (E_RNA) where: Base-Base interactions energy: -344.547 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.387 local terms energy: -150.953232 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -467.055990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.055990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.591212 (E_RNA) where: Base-Base interactions energy: -337.013 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.135 local terms energy: -131.442852 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -628.190508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.190508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.008953 (E_RNA) where: Base-Base interactions energy: -449.514 where: short stacking energy: -193.377 Base-Backbone interact. energy: -1.439 local terms energy: -180.056443 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -58.703 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -612.065210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.065210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.489278 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -182.225 Base-Backbone interact. energy: -1.117 local terms energy: -196.949923 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -55.021 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -614.566625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.566625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.030519 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -184.412 Base-Backbone interact. energy: -0.106 local terms energy: -184.706086 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -57.432 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -598.608738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.608738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.019521 (E_RNA) where: Base-Base interactions energy: -422.124 where: short stacking energy: -178.337 Base-Backbone interact. energy: -2.292 local terms energy: -175.603824 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -599.744047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.744047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.428656 (E_RNA) where: Base-Base interactions energy: -419.035 where: short stacking energy: -181.005 Base-Backbone interact. energy: -0.145 local terms energy: -182.247863 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -564.142013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.142013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.261866 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -178.862 Base-Backbone interact. energy: -0.371 local terms energy: -145.219901 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -54.810 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -531.511134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.511134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.234813 (E_RNA) where: Base-Base interactions energy: -384.812 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.111 local terms energy: -148.311832 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -529.691375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.691375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.598255 (E_RNA) where: Base-Base interactions energy: -368.620 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.130 local terms energy: -162.848345 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -50.045 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: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -507.197046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.197046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.559695 (E_RNA) where: Base-Base interactions energy: -368.645 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.023 local terms energy: -140.891021 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 2.363 (S_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: -447.117145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.117145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.401090 (E_RNA) where: Base-Base interactions energy: -317.715 where: short stacking energy: -130.425 Base-Backbone interact. energy: 4.082 local terms energy: -135.768201 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -632.827672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.827672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.968468 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -188.968 Base-Backbone interact. energy: -0.758 local terms energy: -196.714573 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -59.234 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -618.954792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.954792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.052866 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -188.855 Base-Backbone interact. energy: -0.291 local terms energy: -180.577650 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -55.878 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -610.892318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.892318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.271884 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -193.105 Base-Backbone interact. energy: -0.004 local terms energy: -179.746476 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -596.682747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.682747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.479892 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.291 local terms energy: -186.650095 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -600.032772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.032772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.771267 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -184.838 Base-Backbone interact. energy: -1.442 local terms energy: -172.020725 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -568.564864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.564864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.817058 (E_RNA) where: Base-Base interactions energy: -402.474 where: short stacking energy: -174.946 Base-Backbone interact. energy: -0.662 local terms energy: -165.680726 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -551.185688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.172837 (E_RNA) where: Base-Base interactions energy: -392.430 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.360 local terms energy: -160.382224 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -52.453 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: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -521.908732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.908732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.678484 (E_RNA) where: Base-Base interactions energy: -366.218 where: short stacking energy: -157.491 Base-Backbone interact. energy: 0.845 local terms energy: -159.305722 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 2.770 (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: 223 Temperature: 1.300000 Total energy: -497.782388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.782388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.407267 (E_RNA) where: Base-Base interactions energy: -342.400 where: short stacking energy: -144.891 Base-Backbone interact. energy: -0.012 local terms energy: -158.995888 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -419.231701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.231701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.591685 (E_RNA) where: Base-Base interactions energy: -299.111 where: short stacking energy: -124.845 Base-Backbone interact. energy: -1.149 local terms energy: -122.331809 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. 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: -636.409421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.409421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.426592 (E_RNA) where: Base-Base interactions energy: -447.681 where: short stacking energy: -191.168 Base-Backbone interact. energy: -1.114 local terms energy: -189.631170 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -617.822221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.822221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.924284 (E_RNA) where: Base-Base interactions energy: -427.091 where: short stacking energy: -189.016 Base-Backbone interact. energy: -1.035 local terms energy: -189.797957 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -58.160 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -612.318858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.318858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.126284 (E_RNA) where: Base-Base interactions energy: -435.017 where: short stacking energy: -180.682 Base-Backbone interact. energy: -0.213 local terms energy: -177.896879 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -57.129 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -595.186134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.186134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.374209 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -181.578 Base-Backbone interact. energy: -0.274 local terms energy: -168.746527 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -584.679808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.679808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.383565 (E_RNA) where: Base-Base interactions energy: -403.517 where: short stacking energy: -179.512 Base-Backbone interact. energy: -0.013 local terms energy: -182.853676 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -57.998 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -586.557780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.557780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.901733 (E_RNA) where: Base-Base interactions energy: -406.145 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.088 local terms energy: -181.668058 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -52.163 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: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -562.917466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.917466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.671987 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.599 local terms energy: -169.685099 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -526.858638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.858638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.046824 (E_RNA) where: Base-Base interactions energy: -373.075 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.121 local terms energy: -155.850062 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -547.923225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.923225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.554222 (E_RNA) where: Base-Base interactions energy: -381.278 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.043 local terms energy: -169.233320 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -443.860340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.860340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.967578 (E_RNA) where: Base-Base interactions energy: -325.732 where: short stacking energy: -136.051 Base-Backbone interact. energy: 1.193 local terms energy: -121.428522 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -623.376422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.376422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.615607 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -188.486 Base-Backbone interact. energy: -0.164 local terms energy: -186.748751 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -55.999 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -615.879116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.879116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.185871 (E_RNA) where: Base-Base interactions energy: -443.208 where: short stacking energy: -183.964 Base-Backbone interact. energy: 0.647 local terms energy: -173.624597 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -602.255574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.255574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.659046 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -180.052 Base-Backbone interact. energy: -0.111 local terms energy: -177.653574 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -55.826 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -594.196733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.196733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.456138 (E_RNA) where: Base-Base interactions energy: -423.571 where: short stacking energy: -183.938 Base-Backbone interact. energy: -1.067 local terms energy: -171.818351 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -593.517501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.517501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.459578 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -186.863 Base-Backbone interact. energy: -0.169 local terms energy: -169.294051 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -592.302337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.302337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394202 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.226 local terms energy: -183.399401 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -578.850805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.850805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788805 (E_RNA) where: Base-Base interactions energy: -408.575 where: short stacking energy: -175.252 Base-Backbone interact. energy: 0.815 local terms energy: -173.029171 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -56.144 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -537.822976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.822976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.279993 (E_RNA) where: Base-Base interactions energy: -383.985 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.043 local terms energy: -155.251875 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -51.905 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: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -548.227822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.227822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685359 (E_RNA) where: Base-Base interactions energy: -389.342 where: short stacking energy: -165.682 Base-Backbone interact. energy: 0.034 local terms energy: -160.377422 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -441.398161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.398161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.787949 (E_RNA) where: Base-Base interactions energy: -311.792 where: short stacking energy: -135.107 Base-Backbone interact. energy: 0.408 local terms energy: -137.404076 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -36.169 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -628.083379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.083379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.333065 (E_RNA) where: Base-Base interactions energy: -448.420 where: short stacking energy: -185.807 Base-Backbone interact. energy: -0.709 local terms energy: -181.204160 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -621.633994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.633994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.028018 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -197.708 Base-Backbone interact. energy: -0.210 local terms energy: -186.806816 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -56.286 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: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -616.359646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.359646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.261820 (E_RNA) where: Base-Base interactions energy: -429.662 where: short stacking energy: -180.299 Base-Backbone interact. energy: -0.422 local terms energy: -188.177296 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -57.818 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: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -603.228519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.228519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.218907 (E_RNA) where: Base-Base interactions energy: -427.967 where: short stacking energy: -191.741 Base-Backbone interact. energy: -0.746 local terms energy: -177.505471 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -588.873874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.873874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.452197 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.134 local terms energy: -180.691125 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -56.511 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -577.286839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.984475 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.294 local terms energy: -167.859142 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -53.764 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -555.477894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.477894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.852467 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -175.782 Base-Backbone interact. energy: -0.074 local terms energy: -157.141613 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -548.692380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.692380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.277113 (E_RNA) where: Base-Base interactions energy: -390.418 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.024 local terms energy: -160.835415 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 2.585 (S_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: -473.555850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.555850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.923850 (E_RNA) where: Base-Base interactions energy: -325.110 where: short stacking energy: -138.727 Base-Backbone interact. energy: -0.842 local terms energy: -155.972629 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -38.179 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: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -498.412142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.412142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.372462 (E_RNA) where: Base-Base interactions energy: -358.570 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.329 local terms energy: -145.473998 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -629.311255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.311255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.617732 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -183.269 Base-Backbone interact. energy: -0.144 local terms energy: -193.911153 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -54.469 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: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -616.051758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.051758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.708058 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -191.240 Base-Backbone interact. energy: 0.742 local terms energy: -181.994266 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -54.886 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -605.499050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.118569 (E_RNA) where: Base-Base interactions energy: -435.329 where: short stacking energy: -181.841 Base-Backbone interact. energy: -0.261 local terms energy: -171.528360 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -51.886 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: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -593.445309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.445309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.801036 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -173.860 Base-Backbone interact. energy: 0.960 local terms energy: -170.117874 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -588.409827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.409827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.884565 (E_RNA) where: Base-Base interactions energy: -415.822 where: short stacking energy: -177.475 Base-Backbone interact. energy: -0.508 local terms energy: -173.554955 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -561.445272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.445272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.180325 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -176.719 Base-Backbone interact. energy: -1.199 local terms energy: -168.025575 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -543.128443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.128443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.829582 (E_RNA) where: Base-Base interactions energy: -380.482 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.447 local terms energy: -163.900247 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -50.342 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: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -547.727693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.727693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.285176 (E_RNA) where: Base-Base interactions energy: -380.649 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.622 local terms energy: -168.013660 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -54.218 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -479.804945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.804945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.672891 (E_RNA) where: Base-Base interactions energy: -330.752 where: short stacking energy: -147.642 Base-Backbone interact. energy: 0.004 local terms energy: -154.924923 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -446.768097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.768097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.679873 (E_RNA) where: Base-Base interactions energy: -329.739 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.323 local terms energy: -117.617096 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -626.800715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.800715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.438859 (E_RNA) where: Base-Base interactions energy: -434.533 where: short stacking energy: -189.002 Base-Backbone interact. energy: -0.447 local terms energy: -193.459223 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -56.033 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: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -617.508096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.508096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.591869 (E_RNA) where: Base-Base interactions energy: -442.525 where: short stacking energy: -191.306 Base-Backbone interact. energy: -0.219 local terms energy: -176.847892 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -58.202 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: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -598.154191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.154191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.370527 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -184.359 Base-Backbone interact. energy: 0.090 local terms energy: -170.021333 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -598.852527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.852527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981112 (E_RNA) where: Base-Base interactions energy: -419.320 where: short stacking energy: -182.905 Base-Backbone interact. energy: -0.069 local terms energy: -180.592186 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -56.194 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: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -597.658365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.658365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470985 (E_RNA) where: Base-Base interactions energy: -407.722 where: short stacking energy: -185.201 Base-Backbone interact. energy: -1.427 local terms energy: -190.321376 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -57.465 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -572.958056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.958056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.209885 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -168.959 Base-Backbone interact. energy: -1.322 local terms energy: -154.942574 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.592 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: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -569.046888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.046888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.457382 (E_RNA) where: Base-Base interactions energy: -399.068 where: short stacking energy: -171.301 Base-Backbone interact. energy: 0.924 local terms energy: -172.312882 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -56.458 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -537.492783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.492783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.045976 (E_RNA) where: Base-Base interactions energy: -379.978 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.019 local terms energy: -160.049666 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -479.129624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.129624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.862050 (E_RNA) where: Base-Base interactions energy: -341.132 where: short stacking energy: -137.325 Base-Backbone interact. energy: -1.469 local terms energy: -138.260690 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -495.613103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.613103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.363270 (E_RNA) where: Base-Base interactions energy: -353.539 where: short stacking energy: -143.473 Base-Backbone interact. energy: -0.142 local terms energy: -143.681646 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -626.248124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.248124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.492800 (E_RNA) where: Base-Base interactions energy: -443.108 where: short stacking energy: -188.329 Base-Backbone interact. energy: -0.246 local terms energy: -186.138907 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -59.893 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -615.922497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.922497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.133258 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -193.354 Base-Backbone interact. energy: 0.156 local terms energy: -184.571955 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -620.517914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.517914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.208504 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -191.764 Base-Backbone interact. energy: -0.177 local terms energy: -184.899767 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -56.945 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -608.312188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.312188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.492433 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -194.257 Base-Backbone interact. energy: -1.536 local terms energy: -177.227626 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -590.310119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.310119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098817 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -180.501 Base-Backbone interact. energy: -1.006 local terms energy: -169.205794 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -56.415 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -576.531965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.531965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.155905 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.589 local terms energy: -175.301986 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -557.863386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.863386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.949753 (E_RNA) where: Base-Base interactions energy: -392.096 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.314 local terms energy: -168.539316 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -50.307 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: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -542.416257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.416257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.718007 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.645 local terms energy: -150.785573 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -516.731680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.731680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.668052 (E_RNA) where: Base-Base interactions energy: -356.159 where: short stacking energy: -148.033 Base-Backbone interact. energy: 0.206 local terms energy: -162.715071 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -41.546 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -496.400365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.400365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.434218 (E_RNA) where: Base-Base interactions energy: -338.181 where: short stacking energy: -154.533 Base-Backbone interact. energy: -0.143 local terms energy: -161.110838 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 3.034 (S_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: 230 Temperature: 0.900000 Total energy: -624.206863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.206863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.965143 (E_RNA) where: Base-Base interactions energy: -438.425 where: short stacking energy: -186.473 Base-Backbone interact. energy: -0.463 local terms energy: -188.076863 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -616.045975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.045975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.898373 (E_RNA) where: Base-Base interactions energy: -432.557 where: short stacking energy: -184.992 Base-Backbone interact. energy: -0.579 local terms energy: -184.761948 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -54.361 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -615.513146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.513146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.028180 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -186.624 Base-Backbone interact. energy: -0.821 local terms energy: -173.623036 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -600.285012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.285012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.444985 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -181.841 Base-Backbone interact. energy: 0.226 local terms energy: -181.081264 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -590.621155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.621155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486949 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -182.591 Base-Backbone interact. energy: -0.015 local terms energy: -171.165643 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -561.940887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.940887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777148 (E_RNA) where: Base-Base interactions energy: -394.997 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.359 local terms energy: -167.421593 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -566.864402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.864402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756783 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.208 local terms energy: -149.868058 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -52.676 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: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -510.191881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.191881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.672370 (E_RNA) where: Base-Base interactions energy: -348.403 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.097 local terms energy: -164.171736 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -530.033685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.033685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.483814 (E_RNA) where: Base-Base interactions energy: -373.412 where: short stacking energy: -149.402 Base-Backbone interact. energy: 1.183 local terms energy: -160.254646 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -54.118 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -499.818331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.818331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.819231 (E_RNA) where: Base-Base interactions energy: -349.204 where: short stacking energy: -139.205 Base-Backbone interact. energy: -0.339 local terms energy: -153.276817 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -623.400452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.400452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.015534 (E_RNA) where: Base-Base interactions energy: -445.944 where: short stacking energy: -182.554 Base-Backbone interact. energy: -0.750 local terms energy: -180.321674 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -610.098366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.098366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622440 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -189.600 Base-Backbone interact. energy: -0.511 local terms energy: -177.620580 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -609.204539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.204539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.384405 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -183.298 Base-Backbone interact. energy: -0.131 local terms energy: -182.437361 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -600.043107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.043107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.509192 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -185.842 Base-Backbone interact. energy: 0.625 local terms energy: -170.655509 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -53.386 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: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -583.462259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.462259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.523244 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -176.132 Base-Backbone interact. energy: -0.788 local terms energy: -165.132776 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -53.197 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -574.258759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.258759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.753571 (E_RNA) where: Base-Base interactions energy: -401.219 where: short stacking energy: -180.191 Base-Backbone interact. energy: -0.400 local terms energy: -174.134326 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -573.395559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.395559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.241424 (E_RNA) where: Base-Base interactions energy: -411.787 where: short stacking energy: -168.954 Base-Backbone interact. energy: 0.255 local terms energy: -165.710207 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -52.138 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: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -533.542657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.542657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.459117 (E_RNA) where: Base-Base interactions energy: -373.468 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.181 local terms energy: -161.809328 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -495.032723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.032723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.930007 (E_RNA) where: Base-Base interactions energy: -364.513 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.069 local terms energy: -133.348159 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -518.187196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.187196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.764714 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.595 local terms energy: -139.789579 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 2.578 (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: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -630.589174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.589174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.000935 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -188.954 Base-Backbone interact. energy: -0.368 local terms energy: -190.111158 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -58.152 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -614.582318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.582318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.058422 (E_RNA) where: Base-Base interactions energy: -439.135 where: short stacking energy: -190.379 Base-Backbone interact. energy: -0.231 local terms energy: -177.692610 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -54.894 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -607.290501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.290501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.604936 (E_RNA) where: Base-Base interactions energy: -438.456 where: short stacking energy: -175.869 Base-Backbone interact. energy: -0.128 local terms energy: -170.021603 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -57.550 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -604.239538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.239538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.845659 (E_RNA) where: Base-Base interactions energy: -434.022 where: short stacking energy: -191.317 Base-Backbone interact. energy: 0.133 local terms energy: -171.956671 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -579.358149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.358149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454199 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -179.814 Base-Backbone interact. energy: -0.044 local terms energy: -163.626289 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -57.234 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -587.924656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089333 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -180.679 Base-Backbone interact. energy: -0.142 local terms energy: -167.150891 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 2.165 (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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -562.566726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899475 (E_RNA) where: Base-Base interactions energy: -404.803 where: short stacking energy: -175.952 Base-Backbone interact. energy: -0.501 local terms energy: -157.595156 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -526.084147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.084147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.108577 (E_RNA) where: Base-Base interactions energy: -370.834 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.288 local terms energy: -156.986393 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -496.236500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.236500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.221722 (E_RNA) where: Base-Base interactions energy: -339.498 where: short stacking energy: -143.248 Base-Backbone interact. energy: -0.815 local terms energy: -157.908556 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -46.359 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: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -475.908467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.908467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491733 (E_RNA) where: Base-Base interactions energy: -347.622 where: short stacking energy: -136.889 Base-Backbone interact. energy: -0.345 local terms energy: -128.524913 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -625.343505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.343505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.163288 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -190.978 Base-Backbone interact. energy: -1.157 local terms energy: -189.107107 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -58.845 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -612.318972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.318972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.213942 (E_RNA) where: Base-Base interactions energy: -445.563 where: short stacking energy: -181.652 Base-Backbone interact. energy: -0.211 local terms energy: -167.440363 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.660 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: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -614.676458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.676458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.844360 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -187.558 Base-Backbone interact. energy: -0.288 local terms energy: -178.566106 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -55.676 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -600.134164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.134164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.002824 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -193.465 Base-Backbone interact. energy: -0.476 local terms energy: -174.503261 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: 2.869 (S_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: 233 Temperature: 1.100000 Total energy: -588.766282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.766282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950441 (E_RNA) where: Base-Base interactions energy: -421.880 where: short stacking energy: -175.580 Base-Backbone interact. energy: -0.036 local terms energy: -169.034829 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.470 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: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -578.694285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.694285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.398587 (E_RNA) where: Base-Base interactions energy: -401.498 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.492 local terms energy: -178.408392 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: 1.704 (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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -574.098851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.098851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.357721 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -177.376 Base-Backbone interact. energy: -0.674 local terms energy: -161.945614 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -505.741272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.741272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.855147 (E_RNA) where: Base-Base interactions energy: -356.522 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.351 local terms energy: -150.982868 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -514.777505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.777505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.852725 (E_RNA) where: Base-Base interactions energy: -374.047 where: short stacking energy: -149.431 Base-Backbone interact. energy: -0.247 local terms energy: -142.558241 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -497.753305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.753305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.763854 (E_RNA) where: Base-Base interactions energy: -350.344 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.092 local terms energy: -150.327521 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -617.262673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.262673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.295121 (E_RNA) where: Base-Base interactions energy: -441.179 where: short stacking energy: -191.894 Base-Backbone interact. energy: -0.498 local terms energy: -177.618118 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -54.336 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -612.092873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.092873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.164861 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -183.157 Base-Backbone interact. energy: -0.085 local terms energy: -180.979822 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -601.898598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.964435 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -182.400 Base-Backbone interact. energy: -0.025 local terms energy: -173.236219 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -600.481490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.481490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.735055 (E_RNA) where: Base-Base interactions energy: -432.281 where: short stacking energy: -185.558 Base-Backbone interact. energy: -0.577 local terms energy: -169.876311 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -53.073 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: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -579.826049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697333 (E_RNA) where: Base-Base interactions energy: -418.013 where: short stacking energy: -176.332 Base-Backbone interact. energy: 6.855 local terms energy: -169.539141 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -575.071870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.071870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.940478 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.144 local terms energy: -159.616181 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -573.146274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.146274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.719845 (E_RNA) where: Base-Base interactions energy: -400.732 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.007 local terms energy: -173.981660 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -56.108 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: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -507.858466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.858466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.569783 (E_RNA) where: Base-Base interactions energy: -363.651 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.381 local terms energy: -145.537771 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -40.611 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -513.445363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.445363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.270989 (E_RNA) where: Base-Base interactions energy: -374.662 where: short stacking energy: -149.382 Base-Backbone interact. energy: -0.137 local terms energy: -140.472440 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -528.855077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.855077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.179498 (E_RNA) where: Base-Base interactions energy: -359.871 where: short stacking energy: -161.403 Base-Backbone interact. energy: -1.120 local terms energy: -170.188690 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -52.746 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -627.046925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.046925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.286313 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -188.473 Base-Backbone interact. energy: -0.902 local terms energy: -184.385631 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -615.623736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.623736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.980048 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -193.031 Base-Backbone interact. energy: -0.184 local terms energy: -186.373769 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -609.961483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.961483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.140753 (E_RNA) where: Base-Base interactions energy: -429.299 where: short stacking energy: -176.837 Base-Backbone interact. energy: -1.358 local terms energy: -180.483769 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -590.977378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.358126 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -186.305 Base-Backbone interact. energy: -0.769 local terms energy: -165.549452 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -587.166662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.166662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.916708 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -179.423 Base-Backbone interact. energy: 2.003 local terms energy: -172.827025 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -53.719 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -577.538767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.538767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.794737 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -177.363 Base-Backbone interact. energy: 0.120 local terms energy: -168.747061 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 2.256 (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: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -572.527453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.527453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938445 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -185.553 Base-Backbone interact. energy: -0.009 local terms energy: -166.547305 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -528.047565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.047565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.647823 (E_RNA) where: Base-Base interactions energy: -369.503 where: short stacking energy: -150.646 Base-Backbone interact. energy: -0.188 local terms energy: -159.956631 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -47.854 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -520.462869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.462869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.038512 (E_RNA) where: Base-Base interactions energy: -380.008 where: short stacking energy: -163.277 Base-Backbone interact. energy: 1.425 local terms energy: -143.456164 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -548.442449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.442449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.980218 (E_RNA) where: Base-Base interactions energy: -371.826 where: short stacking energy: -149.012 Base-Backbone interact. energy: -1.356 local terms energy: -176.797994 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -51.003 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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -630.575086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.575086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.545205 (E_RNA) where: Base-Base interactions energy: -451.436 where: short stacking energy: -199.040 Base-Backbone interact. energy: -0.785 local terms energy: -180.324385 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 1.970 (S_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: 236 Temperature: 0.950000 Total energy: -618.425839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.425839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.037770 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -185.989 Base-Backbone interact. energy: -1.593 local terms energy: -181.128520 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -56.819 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: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -608.090684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.090684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.687457 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -175.999 Base-Backbone interact. energy: -0.326 local terms energy: -176.806756 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -587.981079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.981079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.144467 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -182.969 Base-Backbone interact. energy: -1.041 local terms energy: -155.853028 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -574.342442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.342442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.083500 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -173.351 Base-Backbone interact. energy: 0.262 local terms energy: -159.496740 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -579.731256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.731256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.193393 (E_RNA) where: Base-Base interactions energy: -408.269 where: short stacking energy: -171.740 Base-Backbone interact. energy: -0.695 local terms energy: -173.229350 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 2.462 (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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -568.969144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.969144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.523089 (E_RNA) where: Base-Base interactions energy: -402.778 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.205 local terms energy: -167.540327 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -55.633 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -532.088898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.088898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.107475 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.605 local terms energy: -153.734178 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -493.531181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.531181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.259067 (E_RNA) where: Base-Base interactions energy: -358.469 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.676 local terms energy: -137.114174 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 2.728 (S_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: 236 Temperature: 1.350000 Total energy: -488.920509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.920509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.895589 (E_RNA) where: Base-Base interactions energy: -345.148 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.257 local terms energy: -147.490459 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -623.690986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.690986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.712175 (E_RNA) where: Base-Base interactions energy: -440.937 where: short stacking energy: -189.596 Base-Backbone interact. energy: -0.446 local terms energy: -184.329357 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -54.464 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -618.373526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.373526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.440763 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -180.409 Base-Backbone interact. energy: -0.343 local terms energy: -182.472842 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -56.844 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: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -591.599799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.599799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.845164 (E_RNA) where: Base-Base interactions energy: -418.170 where: short stacking energy: -184.276 Base-Backbone interact. energy: -0.412 local terms energy: -174.263417 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -602.878875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.878875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.144884 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -180.104 Base-Backbone interact. energy: 0.387 local terms energy: -178.170770 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -55.538 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: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -606.643439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.643439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.832263 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -181.236 Base-Backbone interact. energy: -0.165 local terms energy: -178.731640 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 2.189 (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: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -579.260310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.732556 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -176.518 Base-Backbone interact. energy: -0.031 local terms energy: -173.350370 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -566.112763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.112763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418693 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.561 local terms energy: -163.288115 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -502.806558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.806558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.648507 (E_RNA) where: Base-Base interactions energy: -360.580 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.329 local terms energy: -143.740033 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -41.428 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: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -511.075840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.075840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.348086 (E_RNA) where: Base-Base interactions energy: -368.040 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.652 local terms energy: -143.656770 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -49.475 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: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -482.594890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.594890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.685116 (E_RNA) where: Base-Base interactions energy: -339.773 where: short stacking energy: -143.600 Base-Backbone interact. energy: -0.097 local terms energy: -143.814827 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -625.169980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.169980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.526119 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -187.531 Base-Backbone interact. energy: -0.558 local terms energy: -185.690542 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -615.042855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.042855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.094406 (E_RNA) where: Base-Base interactions energy: -440.301 where: short stacking energy: -185.346 Base-Backbone interact. energy: -0.063 local terms energy: -176.730494 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -56.682 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -607.733680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.733680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.642297 (E_RNA) where: Base-Base interactions energy: -418.423 where: short stacking energy: -174.176 Base-Backbone interact. energy: 0.656 local terms energy: -191.875016 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -57.198 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: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -600.344495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.344495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.829232 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -175.748 Base-Backbone interact. energy: -0.475 local terms energy: -170.448705 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -55.452 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -592.124665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.430813 (E_RNA) where: Base-Base interactions energy: -410.090 where: short stacking energy: -182.729 Base-Backbone interact. energy: -0.480 local terms energy: -182.860089 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -582.675024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.675024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.935138 (E_RNA) where: Base-Base interactions energy: -408.354 where: short stacking energy: -177.567 Base-Backbone interact. energy: 0.118 local terms energy: -176.699270 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -55.411 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -535.671436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.671436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.891960 (E_RNA) where: Base-Base interactions energy: -376.124 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.190 local terms energy: -162.577551 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -555.649844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.649844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.524026 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.311 local terms energy: -164.089918 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.599 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -493.844744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.844744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.786170 (E_RNA) where: Base-Base interactions energy: -344.685 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.796 local terms energy: -151.304945 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. 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: -484.242867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.242867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.210088 (E_RNA) where: Base-Base interactions energy: -347.573 where: short stacking energy: -154.750 Base-Backbone interact. energy: 0.651 local terms energy: -142.288051 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -629.196738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.196738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.224229 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -190.240 Base-Backbone interact. energy: -0.825 local terms energy: -189.728491 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -57.979 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: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -614.440405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.440405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.278249 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -186.788 Base-Backbone interact. energy: -0.437 local terms energy: -184.586321 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -54.326 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -608.707940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.707940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.757331 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -179.926 Base-Backbone interact. energy: -0.904 local terms energy: -177.635120 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -605.470303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.470303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.300292 (E_RNA) where: Base-Base interactions energy: -417.133 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.333 local terms energy: -189.835141 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -58.122 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -569.743657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.743657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.026602 (E_RNA) where: Base-Base interactions energy: -400.793 where: short stacking energy: -171.702 Base-Backbone interact. energy: 2.474 local terms energy: -172.707308 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -575.923565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.923565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.021583 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.060 local terms energy: -161.711245 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -52.670 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: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -545.839343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.839343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.002432 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.453 local terms energy: -150.196406 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -550.459711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.459711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.433045 (E_RNA) where: Base-Base interactions energy: -380.135 where: short stacking energy: -165.183 Base-Backbone interact. energy: 0.429 local terms energy: -172.726936 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -52.310 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: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -500.900332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.900332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.091482 (E_RNA) where: Base-Base interactions energy: -360.658 where: short stacking energy: -153.215 Base-Backbone interact. energy: 1.416 local terms energy: -143.849744 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -45.815 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: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -486.188434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.188434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.026428 (E_RNA) where: Base-Base interactions energy: -349.482 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.225 local terms energy: -138.319754 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -39.122 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: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -620.084209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.084209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.026223 (E_RNA) where: Base-Base interactions energy: -443.373 where: short stacking energy: -200.908 Base-Backbone interact. energy: -0.009 local terms energy: -177.644248 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -614.320657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.320657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.752402 (E_RNA) where: Base-Base interactions energy: -434.881 where: short stacking energy: -188.623 Base-Backbone interact. energy: -0.476 local terms energy: -180.394868 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -609.242878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.242878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846029 (E_RNA) where: Base-Base interactions energy: -435.096 where: short stacking energy: -196.059 Base-Backbone interact. energy: -0.429 local terms energy: -176.320509 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -611.098389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.098389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.624936 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -183.376 Base-Backbone interact. energy: -0.277 local terms energy: -185.351410 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -56.093 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: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -590.180990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.180990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.065377 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.165 local terms energy: -172.086125 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -55.693 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -570.646800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.646800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470722 (E_RNA) where: Base-Base interactions energy: -398.842 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.294 local terms energy: -173.334972 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 1.824 (S_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: 240 Temperature: 1.200000 Total energy: -546.174388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.174388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.478311 (E_RNA) where: Base-Base interactions energy: -388.541 where: short stacking energy: -168.173 Base-Backbone interact. energy: -1.221 local terms energy: -158.716268 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -540.161148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.161148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.373812 (E_RNA) where: Base-Base interactions energy: -398.142 where: short stacking energy: -164.353 Base-Backbone interact. energy: -1.111 local terms energy: -143.120980 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -505.310661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.310661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.725778 (E_RNA) where: Base-Base interactions energy: -360.611 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.088 local terms energy: -148.026737 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -464.934075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.934075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.632260 (E_RNA) where: Base-Base interactions energy: -329.963 where: short stacking energy: -129.983 Base-Backbone interact. energy: 1.807 local terms energy: -137.476302 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -624.228715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.228715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.880424 (E_RNA) where: Base-Base interactions energy: -437.199 where: short stacking energy: -183.754 Base-Backbone interact. energy: -0.680 local terms energy: -188.001832 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -57.385 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -608.146162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.146162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.936487 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -182.562 Base-Backbone interact. energy: -0.263 local terms energy: -177.916659 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -55.483 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -603.914470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.914470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.191412 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -185.152 Base-Backbone interact. energy: 0.116 local terms energy: -181.939044 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -595.747782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.747782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.546769 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -181.534 Base-Backbone interact. energy: -0.036 local terms energy: -174.121786 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -55.176 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: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -583.976062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.054757 (E_RNA) where: Base-Base interactions energy: -406.297 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.326 local terms energy: -179.431407 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 2.079 (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: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -585.076443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.456416 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.854 local terms energy: -177.671194 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -57.213 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: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -560.943746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.943746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.673204 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.186 local terms energy: -176.558231 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: 1.729 (S_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: 241 Temperature: 1.250000 Total energy: -533.626977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.626977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.134156 (E_RNA) where: Base-Base interactions energy: -392.437 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.495 local terms energy: -141.201970 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -539.004259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.004259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.971904 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.296 local terms energy: -150.345075 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -56.588 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: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -487.984433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.984433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.932990 (E_RNA) where: Base-Base interactions energy: -357.970 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.134 local terms energy: -131.828869 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -44.977 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: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -623.338911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.338911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.832624 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -186.579 Base-Backbone interact. energy: -0.895 local terms energy: -182.670465 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -618.471060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.471060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.272439 (E_RNA) where: Base-Base interactions energy: -434.216 where: short stacking energy: -187.343 Base-Backbone interact. energy: 0.078 local terms energy: -186.134448 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -55.983 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -600.336664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.336664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.855044 (E_RNA) where: Base-Base interactions energy: -410.991 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.444 local terms energy: -190.419602 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -603.344543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.344543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.060496 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -180.349 Base-Backbone interact. energy: -1.275 local terms energy: -169.189508 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -57.878 Dist. restrs. and SS energy: 1.716 (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: 242 Temperature: 1.100000 Total energy: -574.226201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.226201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.178654 (E_RNA) where: Base-Base interactions energy: -403.339 where: short stacking energy: -176.127 Base-Backbone interact. energy: -0.786 local terms energy: -171.053117 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -54.759 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: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -583.463707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.463707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.378025 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.328 local terms energy: -180.211329 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -565.398544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.398544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.333428 (E_RNA) where: Base-Base interactions energy: -394.429 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.241 local terms energy: -172.663453 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -55.831 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: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -558.593795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.408826 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.168 local terms energy: -151.145482 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -53.380 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: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -527.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.239521 (E_RNA) where: Base-Base interactions energy: -359.836 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.710 local terms energy: -168.693279 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.056 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: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -480.952026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.952026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.451741 (E_RNA) where: Base-Base interactions energy: -342.607 where: short stacking energy: -141.644 Base-Backbone interact. energy: -0.511 local terms energy: -139.333941 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -623.691458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.691458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.121065 (E_RNA) where: Base-Base interactions energy: -440.423 where: short stacking energy: -186.613 Base-Backbone interact. energy: -0.070 local terms energy: -183.627620 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -55.465 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -616.432027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.432027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.536661 (E_RNA) where: Base-Base interactions energy: -425.337 where: short stacking energy: -190.034 Base-Backbone interact. energy: -1.852 local terms energy: -191.347022 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -611.630998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.630998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.784053 (E_RNA) where: Base-Base interactions energy: -437.536 where: short stacking energy: -189.320 Base-Backbone interact. energy: -0.004 local terms energy: -175.243883 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -57.863 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -595.851805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.851805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.948081 (E_RNA) where: Base-Base interactions energy: -432.447 where: short stacking energy: -185.833 Base-Backbone interact. energy: -0.854 local terms energy: -164.646954 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -55.177 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -580.868582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.816706 (E_RNA) where: Base-Base interactions energy: -407.285 where: short stacking energy: -176.963 Base-Backbone interact. energy: -0.286 local terms energy: -175.246044 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -53.775 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -570.134139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.134139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.514565 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.244 local terms energy: -165.574452 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -583.797918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.797918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.943454 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.285 local terms energy: -171.379749 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -54.442 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: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -538.006596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.006596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.606541 (E_RNA) where: Base-Base interactions energy: -381.189 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.287 local terms energy: -158.131413 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -50.820 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -537.185692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.185692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.920236 (E_RNA) where: Base-Base interactions energy: -384.336 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.329 local terms energy: -155.254884 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -476.173125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.173125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.780985 (E_RNA) where: Base-Base interactions energy: -333.543 where: short stacking energy: -132.998 Base-Backbone interact. energy: 0.653 local terms energy: -144.891838 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -41.372 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: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -625.257128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.257128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.699923 (E_RNA) where: Base-Base interactions energy: -443.822 where: short stacking energy: -189.906 Base-Backbone interact. energy: -0.282 local terms energy: -183.596295 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -623.846162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.846162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.199919 (E_RNA) where: Base-Base interactions energy: -442.280 where: short stacking energy: -179.716 Base-Backbone interact. energy: -0.003 local terms energy: -183.916885 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -603.718963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.718963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.558613 (E_RNA) where: Base-Base interactions energy: -424.198 where: short stacking energy: -185.105 Base-Backbone interact. energy: -0.161 local terms energy: -182.199512 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -601.550486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.550486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.468195 (E_RNA) where: Base-Base interactions energy: -423.024 where: short stacking energy: -174.724 Base-Backbone interact. energy: -0.170 local terms energy: -180.273497 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: 1.918 (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: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -595.336611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.336611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.941571 (E_RNA) where: Base-Base interactions energy: -421.113 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.370 local terms energy: -175.459047 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -54.754 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: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -584.544599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.544599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.418661 (E_RNA) where: Base-Base interactions energy: -405.273 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.127 local terms energy: -180.019034 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -58.930 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -584.422455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872857 (E_RNA) where: Base-Base interactions energy: -419.777 where: short stacking energy: -181.459 Base-Backbone interact. energy: -0.916 local terms energy: -165.180634 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -56.906 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: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -534.863961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.863961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.593533 (E_RNA) where: Base-Base interactions energy: -382.056 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.600 local terms energy: -153.937242 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -518.959879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.959879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.736643 (E_RNA) where: Base-Base interactions energy: -361.840 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.932 local terms energy: -158.964739 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -509.010739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.010739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.210889 (E_RNA) where: Base-Base interactions energy: -369.512 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.070 local terms energy: -141.628527 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -620.181456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.181456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.225780 (E_RNA) where: Base-Base interactions energy: -446.965 where: short stacking energy: -189.600 Base-Backbone interact. energy: -0.327 local terms energy: -174.933488 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -618.436710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.436710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.167397 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -177.952 Base-Backbone interact. energy: 2.680 local terms energy: -189.154848 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -56.874 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -610.652861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.652861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.489841 (E_RNA) where: Base-Base interactions energy: -441.871 where: short stacking energy: -188.477 Base-Backbone interact. energy: -0.066 local terms energy: -170.552311 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -601.061884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.115257 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -180.445 Base-Backbone interact. energy: -0.131 local terms energy: -173.609515 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -58.226 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -580.373934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.373934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.697134 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -176.279 Base-Backbone interact. energy: -0.351 local terms energy: -167.392245 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -562.605962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.605962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.174007 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -178.413 Base-Backbone interact. energy: 0.767 local terms energy: -151.598573 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -55.752 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: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -563.412468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.412468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590767 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -169.430 Base-Backbone interact. energy: 1.576 local terms energy: -167.132898 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -542.823472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.823472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.800207 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.072 local terms energy: -141.661688 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 1.977 (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: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -504.943206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.943206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.223083 (E_RNA) where: Base-Base interactions energy: -361.646 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.301 local terms energy: -145.275347 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -501.684491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.684491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.168043 (E_RNA) where: Base-Base interactions energy: -373.181 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.079 local terms energy: -130.907872 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -40.315 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: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -623.990192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.990192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.483207 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -182.227 Base-Backbone interact. energy: -0.218 local terms energy: -190.672981 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -618.688614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.688614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.912706 (E_RNA) where: Base-Base interactions energy: -442.670 where: short stacking energy: -190.368 Base-Backbone interact. energy: -0.253 local terms energy: -177.990070 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -55.273 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -615.159678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.159678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.647020 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -179.207 Base-Backbone interact. energy: -0.222 local terms energy: -176.543784 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -605.749900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.749900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.036889 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -185.918 Base-Backbone interact. energy: -0.815 local terms energy: -185.679198 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -57.656 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -579.904397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.904397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564596 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -176.963 Base-Backbone interact. energy: -0.332 local terms energy: -162.391075 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -574.503945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.503945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.690348 (E_RNA) where: Base-Base interactions energy: -416.449 where: short stacking energy: -178.443 Base-Backbone interact. energy: -0.007 local terms energy: -159.234673 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -53.790 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: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -560.147496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.147496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.768580 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -165.075 Base-Backbone interact. energy: -1.030 local terms energy: -159.767628 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -540.973623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.973623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.398941 (E_RNA) where: Base-Base interactions energy: -387.147 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.073 local terms energy: -156.178742 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -50.059 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: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -524.493861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.493861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.100968 (E_RNA) where: Base-Base interactions energy: -379.793 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.687 local terms energy: -145.621390 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -484.690626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.690626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.413507 (E_RNA) where: Base-Base interactions energy: -357.137 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.664 local terms energy: -134.612986 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -43.503 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: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -627.699487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.699487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.405271 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -193.577 Base-Backbone interact. energy: -0.654 local terms energy: -188.796301 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -54.392 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -610.628425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.628425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.751245 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -184.615 Base-Backbone interact. energy: -0.678 local terms energy: -182.405504 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -603.442598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.442598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.200989 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -186.221 Base-Backbone interact. energy: -0.008 local terms energy: -188.174548 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -57.737 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: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -592.350340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.350340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.068159 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -182.623 Base-Backbone interact. energy: -0.457 local terms energy: -165.268696 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -592.451625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.577996 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -176.365 Base-Backbone interact. energy: -0.731 local terms energy: -182.379129 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: 2.126 (S_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: 247 Temperature: 1.150000 Total energy: -552.960466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.960466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.996333 (E_RNA) where: Base-Base interactions energy: -383.561 where: short stacking energy: -150.717 Base-Backbone interact. energy: 0.052 local terms energy: -171.486867 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -48.786 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -564.546755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.546755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073126 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -179.671 Base-Backbone interact. energy: -0.183 local terms energy: -158.584280 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -545.925634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.864049 (E_RNA) where: Base-Base interactions energy: -382.981 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.626 local terms energy: -165.257048 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -535.031903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.031903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.173312 (E_RNA) where: Base-Base interactions energy: -394.083 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.085 local terms energy: -142.005803 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -47.196 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: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -525.551178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.551178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.868299 (E_RNA) where: Base-Base interactions energy: -372.011 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.585 local terms energy: -154.272686 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -49.870 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: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -621.641256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.641256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.563127 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -183.369 Base-Backbone interact. energy: -0.369 local terms energy: -184.281992 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -58.050 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: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -621.256556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.256556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.699316 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -185.359 Base-Backbone interact. energy: 0.081 local terms energy: -187.782970 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -608.377184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.377184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.188598 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -173.557 Base-Backbone interact. energy: 0.002 local terms energy: -183.730216 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -54.308 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: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -597.627358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.627358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.236996 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -172.862 Base-Backbone interact. energy: 0.114 local terms energy: -172.959094 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -52.290 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: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -581.936176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.936176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.147292 (E_RNA) where: Base-Base interactions energy: -406.076 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.071 local terms energy: -175.999676 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -56.426 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -565.784212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.784212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.322644 (E_RNA) where: Base-Base interactions energy: -398.054 where: short stacking energy: -174.672 Base-Backbone interact. energy: -1.328 local terms energy: -168.939984 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -551.385769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.385769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215952 (E_RNA) where: Base-Base interactions energy: -398.316 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.324 local terms energy: -154.575762 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -563.668754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.668754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.123518 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -178.098 Base-Backbone interact. energy: 0.798 local terms energy: -165.122868 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -514.903954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.903954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.021166 (E_RNA) where: Base-Base interactions energy: -359.783 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.079 local terms energy: -157.159407 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -47.332 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: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -531.291059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.291059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.272358 (E_RNA) where: Base-Base interactions energy: -377.487 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.050 local terms energy: -155.735360 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -50.417 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: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -626.819611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.819611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.506669 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -179.313 Base-Backbone interact. energy: -0.364 local terms energy: -184.723549 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -616.269060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.269060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.228678 (E_RNA) where: Base-Base interactions energy: -438.773 where: short stacking energy: -186.577 Base-Backbone interact. energy: -0.770 local terms energy: -178.685249 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -56.439 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -605.477144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.645746 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -190.093 Base-Backbone interact. energy: -0.501 local terms energy: -177.259719 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -55.401 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -593.814312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.814312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.607948 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -182.569 Base-Backbone interact. energy: -1.287 local terms energy: -178.140819 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -55.652 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: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -578.288799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801171 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -179.700 Base-Backbone interact. energy: -0.712 local terms energy: -166.984783 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -562.782527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.782527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.158383 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.915 local terms energy: -154.098448 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -51.462 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -553.580963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.580963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.151233 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.511 local terms energy: -153.802915 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -535.157319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.157319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.336255 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.113 local terms energy: -151.482600 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -531.420201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.420201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.108293 (E_RNA) where: Base-Base interactions energy: -379.568 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.008 local terms energy: -152.532289 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -5.932 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -534.770421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.770421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.277724 (E_RNA) where: Base-Base interactions energy: -374.495 where: short stacking energy: -159.487 Base-Backbone interact. energy: 0.198 local terms energy: -163.980738 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -628.287309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.287309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.056160 (E_RNA) where: Base-Base interactions energy: -451.461 where: short stacking energy: -189.914 Base-Backbone interact. energy: -0.003 local terms energy: -179.592287 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -58.058 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -623.779003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.779003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.708866 (E_RNA) where: Base-Base interactions energy: -444.356 where: short stacking energy: -183.362 Base-Backbone interact. energy: -1.368 local terms energy: -178.985235 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -607.481331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.481331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.427656 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -185.566 Base-Backbone interact. energy: -0.582 local terms energy: -188.540105 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -56.057 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -593.383588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.376536 (E_RNA) where: Base-Base interactions energy: -412.860 where: short stacking energy: -172.911 Base-Backbone interact. energy: -0.002 local terms energy: -182.514244 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.834 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: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -583.973005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.354568 (E_RNA) where: Base-Base interactions energy: -412.074 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.775 local terms energy: -172.505739 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -53.867 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -563.914340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.914340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.933818 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -174.068 Base-Backbone interact. energy: 1.092 local terms energy: -150.494481 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -550.307342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.307342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.806404 (E_RNA) where: Base-Base interactions energy: -383.723 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.853 local terms energy: -167.230476 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -49.779 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: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -549.474127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.474127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.530814 (E_RNA) where: Base-Base interactions energy: -404.484 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.521 local terms energy: -145.525603 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -552.946729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.946729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.971034 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.553 local terms energy: -164.756820 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -56.357 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -530.933836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.933836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.812645 (E_RNA) where: Base-Base interactions energy: -381.740 where: short stacking energy: -150.061 Base-Backbone interact. energy: -0.035 local terms energy: -151.037264 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -49.009 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: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -627.951346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.951346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.604964 (E_RNA) where: Base-Base interactions energy: -447.459 where: short stacking energy: -187.041 Base-Backbone interact. energy: -0.463 local terms energy: -181.682487 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -53.353 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: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -618.629151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.629151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.046210 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -188.066 Base-Backbone interact. energy: -0.211 local terms energy: -182.824222 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -611.580367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.580367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.507426 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -186.554 Base-Backbone interact. energy: -0.016 local terms energy: -178.481847 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -59.666 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: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -608.330834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.330834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.230585 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -178.847 Base-Backbone interact. energy: -1.033 local terms energy: -181.988429 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -58.303 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -596.672306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.672306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171890 (E_RNA) where: Base-Base interactions energy: -421.647 where: short stacking energy: -174.443 Base-Backbone interact. energy: -0.760 local terms energy: -176.764460 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -57.847 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -560.282983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.282983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.749201 (E_RNA) where: Base-Base interactions energy: -387.847 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.062 local terms energy: -173.840360 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -51.854 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: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -545.663297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.663297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.650469 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -174.931 Base-Backbone interact. energy: -0.006 local terms energy: -154.858292 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -53.318 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -540.822986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.822986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.115535 (E_RNA) where: Base-Base interactions energy: -380.922 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.138 local terms energy: -161.055623 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -46.580 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: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -553.014567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.014567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541692 (E_RNA) where: Base-Base interactions energy: -403.050 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.117 local terms energy: -150.374768 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -522.538410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.538410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.852612 (E_RNA) where: Base-Base interactions energy: -376.752 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.937 local terms energy: -146.163695 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -48.455 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: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -627.605861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.605861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.101748 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -181.590 Base-Backbone interact. energy: -0.059 local terms energy: -194.555766 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -57.902 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -616.689692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.689692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.475980 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -184.754 Base-Backbone interact. energy: -0.022 local terms energy: -180.063561 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -609.046847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.046847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.438565 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -184.568 Base-Backbone interact. energy: 1.233 local terms energy: -182.628843 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -58.260 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -614.613062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.613062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.136086 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -181.913 Base-Backbone interact. energy: -0.898 local terms energy: -182.943363 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -55.331 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: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -571.518470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.518470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.528380 (E_RNA) where: Base-Base interactions energy: -400.982 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.397 local terms energy: -171.149719 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -575.649522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.770511 (E_RNA) where: Base-Base interactions energy: -400.103 where: short stacking energy: -179.076 Base-Backbone interact. energy: -0.125 local terms energy: -178.542814 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -548.641277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.641277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.750849 (E_RNA) where: Base-Base interactions energy: -404.386 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.556 local terms energy: -146.809118 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 3.110 (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: 252 Temperature: 1.250000 Total energy: -559.397572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.397572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.167192 (E_RNA) where: Base-Base interactions energy: -395.745 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.527 local terms energy: -164.895223 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -545.243922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.243922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.601149 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -173.912 Base-Backbone interact. energy: -0.395 local terms energy: -159.982745 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -54.483 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -511.046734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.046734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.522589 (E_RNA) where: Base-Base interactions energy: -371.373 where: short stacking energy: -136.416 Base-Backbone interact. energy: -0.472 local terms energy: -140.678110 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -41.060 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: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -631.342495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.342495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.041562 (E_RNA) where: Base-Base interactions energy: -437.135 where: short stacking energy: -189.725 Base-Backbone interact. energy: -0.215 local terms energy: -195.691555 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -619.034798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.034798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.150656 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -181.467 Base-Backbone interact. energy: -0.056 local terms energy: -187.397339 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -55.879 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -606.092313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.092313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.170541 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -190.615 Base-Backbone interact. energy: -0.732 local terms energy: -181.962134 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -584.267046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.267046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187422 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -173.662 Base-Backbone interact. energy: -1.268 local terms energy: -172.929952 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -55.291 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: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -585.740081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.740081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.538612 (E_RNA) where: Base-Base interactions energy: -415.462 where: short stacking energy: -178.982 Base-Backbone interact. energy: -0.315 local terms energy: -171.761829 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -56.905 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: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -575.989306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.989306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.373909 (E_RNA) where: Base-Base interactions energy: -405.352 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.676 local terms energy: -172.345928 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -53.783 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -542.460398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.460398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.957413 (E_RNA) where: Base-Base interactions energy: -374.114 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.087 local terms energy: -170.756419 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -535.497568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.497568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.718487 (E_RNA) where: Base-Base interactions energy: -381.902 where: short stacking energy: -169.033 Base-Backbone interact. energy: -1.220 local terms energy: -154.595963 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -53.662 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -548.086237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.086237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.355965 (E_RNA) where: Base-Base interactions energy: -388.498 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.155 local terms energy: -161.702588 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -49.173 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -528.932990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.932990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.901252 (E_RNA) where: Base-Base interactions energy: -372.789 where: short stacking energy: -154.426 Base-Backbone interact. energy: 0.685 local terms energy: -157.797206 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -627.330035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.330035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.735946 (E_RNA) where: Base-Base interactions energy: -438.111 where: short stacking energy: -192.141 Base-Backbone interact. energy: -0.272 local terms energy: -190.353561 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -58.054 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -609.041241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.041241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.439062 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -178.383 Base-Backbone interact. energy: 0.401 local terms energy: -175.361035 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -58.441 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: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -608.417295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.417295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.516951 (E_RNA) where: Base-Base interactions energy: -434.499 where: short stacking energy: -189.511 Base-Backbone interact. energy: -0.944 local terms energy: -175.074656 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -57.147 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -600.826347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.826347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.274331 (E_RNA) where: Base-Base interactions energy: -430.239 where: short stacking energy: -183.319 Base-Backbone interact. energy: -0.233 local terms energy: -172.802252 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -582.161809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.798948 (E_RNA) where: Base-Base interactions energy: -409.934 where: short stacking energy: -176.312 Base-Backbone interact. energy: -0.107 local terms energy: -172.758053 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -54.664 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: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -583.464948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.464948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.775220 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -179.161 Base-Backbone interact. energy: -0.631 local terms energy: -168.169230 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -566.426436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.426436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.632709 (E_RNA) where: Base-Base interactions energy: -398.602 where: short stacking energy: -183.038 Base-Backbone interact. energy: 0.095 local terms energy: -168.126136 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -539.173758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.173758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.561636 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.118 local terms energy: -146.518444 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -527.758465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.758465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.413446 (E_RNA) where: Base-Base interactions energy: -382.225 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.849 local terms energy: -147.340200 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -50.403 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: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -491.133378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.133378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.318631 (E_RNA) where: Base-Base interactions energy: -366.492 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.599 local terms energy: -125.227841 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -35.998 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: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -629.113508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.113508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.650230 (E_RNA) where: Base-Base interactions energy: -446.068 where: short stacking energy: -179.758 Base-Backbone interact. energy: -0.055 local terms energy: -184.527366 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -53.519 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: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -613.221253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.221253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.927080 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -183.556 Base-Backbone interact. energy: 1.086 local terms energy: -184.514719 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -614.713539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.713539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.310553 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -184.099 Base-Backbone interact. energy: -0.729 local terms energy: -179.935904 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -58.205 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -594.855104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.855104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.241042 (E_RNA) where: Base-Base interactions energy: -421.142 where: short stacking energy: -183.250 Base-Backbone interact. energy: -0.085 local terms energy: -175.014052 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -580.637608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.637608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.273666 (E_RNA) where: Base-Base interactions energy: -410.818 where: short stacking energy: -175.258 Base-Backbone interact. energy: 0.485 local terms energy: -171.941351 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -578.102732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.191366 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -178.401 Base-Backbone interact. energy: -0.627 local terms energy: -174.183618 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -55.878 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -579.863880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.863880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090210 (E_RNA) where: Base-Base interactions energy: -405.399 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.303 local terms energy: -176.388147 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -55.067 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -565.556782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.556782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.935112 (E_RNA) where: Base-Base interactions energy: -407.096 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.437 local terms energy: -160.402571 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -52.773 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: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -533.986290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.986290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.477296 (E_RNA) where: Base-Base interactions energy: -387.233 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.588 local terms energy: -148.657082 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -48.032 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: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -486.399117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.399117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.773781 (E_RNA) where: Base-Base interactions energy: -346.060 where: short stacking energy: -148.848 Base-Backbone interact. energy: 0.584 local terms energy: -142.297797 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -630.480989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.480989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.487321 (E_RNA) where: Base-Base interactions energy: -448.841 where: short stacking energy: -184.625 Base-Backbone interact. energy: -0.095 local terms energy: -183.551160 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -55.960 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -614.895583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.895583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.744244 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -187.941 Base-Backbone interact. energy: -0.162 local terms energy: -177.593182 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -56.460 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: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -611.606096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.606096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.741222 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -176.364 Base-Backbone interact. energy: -0.255 local terms energy: -176.846684 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -52.360 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: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -607.446640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.446640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.287764 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -190.538 Base-Backbone interact. energy: -0.237 local terms energy: -165.462686 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -56.881 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: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -588.921129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.383837 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -176.756 Base-Backbone interact. energy: 0.137 local terms energy: -177.902045 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 1.463 (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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -574.276164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.276164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.392127 (E_RNA) where: Base-Base interactions energy: -415.459 where: short stacking energy: -176.165 Base-Backbone interact. energy: -0.001 local terms energy: -160.932312 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -551.713395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.713395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.707694 (E_RNA) where: Base-Base interactions energy: -406.817 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.431 local terms energy: -146.459431 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -49.955 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: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -558.150255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.150255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.843347 (E_RNA) where: Base-Base interactions energy: -397.894 where: short stacking energy: -182.310 Base-Backbone interact. energy: -0.326 local terms energy: -162.623138 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -506.266193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.266193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.312129 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -156.800 Base-Backbone interact. energy: -1.472 local terms energy: -127.728119 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -44.721 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: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -491.063047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.063047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.972625 (E_RNA) where: Base-Base interactions energy: -352.577 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.012 local terms energy: -140.383676 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -629.261898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.261898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.750347 (E_RNA) where: Base-Base interactions energy: -438.340 where: short stacking energy: -191.300 Base-Backbone interact. energy: 1.091 local terms energy: -193.501424 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -612.875565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.875565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.170013 (E_RNA) where: Base-Base interactions energy: -431.201 where: short stacking energy: -196.546 Base-Backbone interact. energy: 0.916 local terms energy: -184.885083 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -612.005558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.005558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.208486 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -179.734 Base-Backbone interact. energy: -0.177 local terms energy: -178.326625 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -58.168 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: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -600.527974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.527974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.327567 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -186.382 Base-Backbone interact. energy: -0.002 local terms energy: -178.346295 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -54.810 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -598.292412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.292412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.753432 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -175.981 Base-Backbone interact. energy: -1.162 local terms energy: -176.630085 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. 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: -577.039076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.039076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.963056 (E_RNA) where: Base-Base interactions energy: -413.141 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.389 local terms energy: -165.433415 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -550.745628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.745628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759597 (E_RNA) where: Base-Base interactions energy: -402.343 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.233 local terms energy: -150.183448 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -526.275004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.275004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.753733 (E_RNA) where: Base-Base interactions energy: -377.034 where: short stacking energy: -151.366 Base-Backbone interact. energy: -1.031 local terms energy: -149.688598 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -524.358414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.358414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.830857 (E_RNA) where: Base-Base interactions energy: -374.712 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.501 local terms energy: -149.617316 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -481.456665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.456665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.528251 (E_RNA) where: Base-Base interactions energy: -341.111 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.657 local terms energy: -141.759743 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -633.059869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.059869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.699607 (E_RNA) where: Base-Base interactions energy: -446.747 where: short stacking energy: -188.334 Base-Backbone interact. energy: -0.385 local terms energy: -187.567561 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -58.870 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: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -625.505044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.505044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.910149 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -185.895 Base-Backbone interact. energy: -0.060 local terms energy: -181.090514 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -602.605865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.605865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.114579 (E_RNA) where: Base-Base interactions energy: -434.805 where: short stacking energy: -177.019 Base-Backbone interact. energy: 0.380 local terms energy: -170.690189 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -54.783 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -589.103815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.103815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522699 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -175.816 Base-Backbone interact. energy: -0.012 local terms energy: -175.753515 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 5.419 (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: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -609.998275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.998275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.140818 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -184.787 Base-Backbone interact. energy: -0.166 local terms energy: -175.617023 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -58.034 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: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -568.186928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.186928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.748782 (E_RNA) where: Base-Base interactions energy: -399.052 where: short stacking energy: -179.528 Base-Backbone interact. energy: -0.284 local terms energy: -170.413348 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -54.413 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -553.998685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.998685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.379241 (E_RNA) where: Base-Base interactions energy: -388.038 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.524 local terms energy: -167.817689 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -49.537 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: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -517.943869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.943869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.470428 (E_RNA) where: Base-Base interactions energy: -383.366 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.722 local terms energy: -136.382358 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 2.527 (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: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -552.262076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410085 (E_RNA) where: Base-Base interactions energy: -408.007 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.701 local terms energy: -144.702224 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -50.216 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -494.877268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.877268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.142197 (E_RNA) where: Base-Base interactions energy: -355.049 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.427 local terms energy: -141.665703 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -627.690420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.690420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.499240 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -187.923 Base-Backbone interact. energy: -0.216 local terms energy: -189.089304 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -57.256 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: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -621.439113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.439113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.568073 (E_RNA) where: Base-Base interactions energy: -452.189 where: short stacking energy: -188.342 Base-Backbone interact. energy: -0.253 local terms energy: -171.125310 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -610.285997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.285997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.905197 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -182.774 Base-Backbone interact. energy: 0.341 local terms energy: -181.842990 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -56.463 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -604.616035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.616035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.809016 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.214 local terms energy: -186.733009 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -56.351 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -572.299646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.299646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.778378 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -177.033 Base-Backbone interact. energy: -0.266 local terms energy: -174.050106 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -572.694002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.694002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.670991 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.839 local terms energy: -178.997702 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -544.302186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.302186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691786 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -173.325 Base-Backbone interact. energy: -0.248 local terms energy: -144.664860 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -561.168572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.168572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.182512 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -157.213 Base-Backbone interact. energy: 0.256 local terms energy: -163.855861 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -516.728156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.728156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.519836 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -139.982 Base-Backbone interact. energy: 0.534 local terms energy: -156.682046 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -483.792016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.792016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.384990 (E_RNA) where: Base-Base interactions energy: -328.727 where: short stacking energy: -139.193 Base-Backbone interact. energy: 0.033 local terms energy: -156.690225 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -40.087 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: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -623.568405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.568405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.143643 (E_RNA) where: Base-Base interactions energy: -438.298 where: short stacking energy: -190.403 Base-Backbone interact. energy: -0.087 local terms energy: -187.758536 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -54.547 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: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -621.138493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.138493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.203639 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -179.869 Base-Backbone interact. energy: -2.419 local terms energy: -186.603300 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -57.926 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -617.616717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.616717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.762905 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -189.736 Base-Backbone interact. energy: -0.523 local terms energy: -177.554500 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -58.114 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -599.540560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.540560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.296851 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -176.217 Base-Backbone interact. energy: -0.366 local terms energy: -170.887025 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -58.262 Dist. restrs. and SS energy: 1.756 (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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -580.345234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.345234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.040363 (E_RNA) where: Base-Base interactions energy: -412.055 where: short stacking energy: -184.655 Base-Backbone interact. energy: 1.921 local terms energy: -171.906007 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -576.865946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.865946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.576495 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -182.954 Base-Backbone interact. energy: -2.479 local terms energy: -164.356748 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -56.533 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -559.872894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.872894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593612 (E_RNA) where: Base-Base interactions energy: -399.320 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.165 local terms energy: -162.109097 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -537.482320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.482320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.714426 (E_RNA) where: Base-Base interactions energy: -383.200 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.061 local terms energy: -156.453235 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -51.123 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: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -485.261651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.261651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.535778 (E_RNA) where: Base-Base interactions energy: -341.304 where: short stacking energy: -143.771 Base-Backbone interact. energy: -0.904 local terms energy: -145.327205 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -38.891 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: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -491.460929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.460929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.158935 (E_RNA) where: Base-Base interactions energy: -344.549 where: short stacking energy: -135.759 Base-Backbone interact. energy: -0.346 local terms energy: -149.263262 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -632.172477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.172477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.330172 (E_RNA) where: Base-Base interactions energy: -443.116 where: short stacking energy: -190.396 Base-Backbone interact. energy: -0.285 local terms energy: -190.929180 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -57.363 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: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -615.564544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.564544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.682087 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -186.422 Base-Backbone interact. energy: 1.255 local terms energy: -186.951456 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -56.755 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -606.039171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.039171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.149600 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -187.266 Base-Backbone interact. energy: -1.025 local terms energy: -174.440105 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -597.699557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.699557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.182414 (E_RNA) where: Base-Base interactions energy: -426.008 where: short stacking energy: -179.310 Base-Backbone interact. energy: -0.816 local terms energy: -174.357760 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -56.975 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: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -591.388419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.504595 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.507 local terms energy: -180.347496 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -567.624801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.624801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.733741 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.691 local terms energy: -159.610155 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -561.035231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.122004 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -176.148 Base-Backbone interact. energy: -1.053 local terms energy: -162.028313 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -53.817 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -533.951293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.951293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.117245 (E_RNA) where: Base-Base interactions energy: -387.165 where: short stacking energy: -155.917 Base-Backbone interact. energy: 0.315 local terms energy: -149.267513 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -499.217526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.217526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.145314 (E_RNA) where: Base-Base interactions energy: -346.397 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.061 local terms energy: -156.687403 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -49.400 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: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -489.306411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.306411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.665918 (E_RNA) where: Base-Base interactions energy: -338.654 where: short stacking energy: -145.231 Base-Backbone interact. energy: -1.208 local terms energy: -156.803272 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -43.458 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: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -630.064769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.064769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.281529 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -189.684 Base-Backbone interact. energy: -1.371 local terms energy: -191.540514 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -58.942 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -617.675836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.675836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.393213 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -177.880 Base-Backbone interact. energy: -0.217 local terms energy: -191.925781 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -603.919780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.030963 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -191.365 Base-Backbone interact. energy: -0.809 local terms energy: -173.555282 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -56.691 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -586.970342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.970342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.225037 (E_RNA) where: Base-Base interactions energy: -419.271 where: short stacking energy: -175.438 Base-Backbone interact. energy: -0.649 local terms energy: -168.305672 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -54.717 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: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -578.801064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.801064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.175209 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.285 local terms energy: -169.242569 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -55.438 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: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -583.609694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.609694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.146431 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -177.151 Base-Backbone interact. energy: -0.010 local terms energy: -164.905695 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 2.537 (S_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: 262 Temperature: 1.200000 Total energy: -559.461527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.082987 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.311 local terms energy: -164.946416 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -524.394257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.394257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.071855 (E_RNA) where: Base-Base interactions energy: -372.600 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.150 local terms energy: -154.322199 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -523.199771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.199771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.759683 (E_RNA) where: Base-Base interactions energy: -375.987 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.536 local terms energy: -152.235973 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -465.531868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.531868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.210372 (E_RNA) where: Base-Base interactions energy: -326.575 where: short stacking energy: -132.380 Base-Backbone interact. energy: -0.791 local terms energy: -143.843750 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -628.268251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.268251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.209002 (E_RNA) where: Base-Base interactions energy: -438.993 where: short stacking energy: -191.202 Base-Backbone interact. energy: -0.593 local terms energy: -190.622827 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -611.679709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.679709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.297460 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -182.498 Base-Backbone interact. energy: -0.028 local terms energy: -186.228430 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -55.154 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: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -609.067041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.067041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.880511 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -184.685 Base-Backbone interact. energy: 1.399 local terms energy: -174.430514 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -595.993478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.993478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.299267 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -180.969 Base-Backbone interact. energy: 0.325 local terms energy: -169.745790 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -54.461 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -596.765708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.765708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.174371 (E_RNA) where: Base-Base interactions energy: -406.211 where: short stacking energy: -189.830 Base-Backbone interact. energy: -0.018 local terms energy: -191.944752 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -55.066 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -563.124781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.124781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.662804 (E_RNA) where: Base-Base interactions energy: -404.526 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.467 local terms energy: -161.670342 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -544.889680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.889680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.296485 (E_RNA) where: Base-Base interactions energy: -389.237 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.011 local terms energy: -162.048868 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -552.816913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.816913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.713741 (E_RNA) where: Base-Base interactions energy: -392.748 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.101 local terms energy: -162.865121 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -552.390701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.390701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.765088 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.003 local terms energy: -157.527198 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.456 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: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -413.744405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.744405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.261262 (E_RNA) where: Base-Base interactions energy: -300.116 where: short stacking energy: -143.367 Base-Backbone interact. energy: -0.681 local terms energy: -117.464126 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -635.635289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.635289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.783289 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -192.623 Base-Backbone interact. energy: -0.122 local terms energy: -197.757052 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -625.236500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.236500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.080685 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -189.402 Base-Backbone interact. energy: -0.127 local terms energy: -183.906400 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -56.699 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: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -603.089023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.089023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.859375 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -178.179 Base-Backbone interact. energy: -0.757 local terms energy: -176.703823 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -601.100835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.440452 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.696 local terms energy: -176.063672 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 3.340 (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: 264 Temperature: 1.100000 Total energy: -593.660397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.660397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.880260 (E_RNA) where: Base-Base interactions energy: -417.633 where: short stacking energy: -166.121 Base-Backbone interact. energy: -1.138 local terms energy: -176.109876 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -523.898375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.898375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.142206 (E_RNA) where: Base-Base interactions energy: -376.021 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.059 local terms energy: -148.062198 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -546.227211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.227211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.998914 (E_RNA) where: Base-Base interactions energy: -397.636 where: short stacking energy: -163.602 Base-Backbone interact. energy: 2.163 local terms energy: -154.526383 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -546.666786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.666786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.112305 (E_RNA) where: Base-Base interactions energy: -382.032 where: short stacking energy: -191.004 Base-Backbone interact. energy: -0.288 local terms energy: -171.792423 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -55.804 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: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -533.782368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.782368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.587110 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.461 local terms energy: -147.774872 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.900 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: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -389.363082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.363082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.451038 (E_RNA) where: Base-Base interactions energy: -280.116 where: short stacking energy: -113.717 Base-Backbone interact. energy: -0.111 local terms energy: -124.224453 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 15.088 (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: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -630.626011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.626011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.534267 (E_RNA) where: Base-Base interactions energy: -449.607 where: short stacking energy: -193.515 Base-Backbone interact. energy: -0.835 local terms energy: -182.091852 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -56.060 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: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -621.362344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.362344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.693138 (E_RNA) where: Base-Base interactions energy: -443.598 where: short stacking energy: -183.107 Base-Backbone interact. energy: 0.034 local terms energy: -180.128948 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -58.186 Dist. restrs. and SS energy: 2.331 (S_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: 265 Temperature: 1.000000 Total energy: -606.773596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.773596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.089981 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -184.360 Base-Backbone interact. energy: -0.228 local terms energy: -176.995501 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -599.250046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.250046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.690658 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -192.826 Base-Backbone interact. energy: -0.016 local terms energy: -166.719118 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -55.929 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -591.870607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.870607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.914691 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -188.965 Base-Backbone interact. energy: -0.279 local terms energy: -169.097548 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -570.413474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.413474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.719471 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -173.773 Base-Backbone interact. energy: 3.565 local terms energy: -170.105773 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -536.048054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.048054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.570444 (E_RNA) where: Base-Base interactions energy: -381.934 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.315 local terms energy: -154.321945 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -542.825782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.825782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.307647 (E_RNA) where: Base-Base interactions energy: -394.117 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.316 local terms energy: -150.874308 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -554.679053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.679053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697752 (E_RNA) where: Base-Base interactions energy: -392.141 where: short stacking energy: -162.864 Base-Backbone interact. energy: -1.203 local terms energy: -165.353973 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -54.314 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -395.017343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.017343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.562817 (E_RNA) where: Base-Base interactions energy: -274.150 where: short stacking energy: -130.326 Base-Backbone interact. energy: 0.830 local terms energy: -128.242771 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -33.076 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: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -629.226465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.226465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.565541 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -189.237 Base-Backbone interact. energy: -0.035 local terms energy: -189.226674 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -616.640228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.640228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.451977 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -173.563 Base-Backbone interact. energy: -0.140 local terms energy: -176.429142 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -56.701 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: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -595.500865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.500865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.398802 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -181.535 Base-Backbone interact. energy: -1.052 local terms energy: -167.454070 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -54.857 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -603.446178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.446178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.034801 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -188.806 Base-Backbone interact. energy: -0.158 local terms energy: -174.184738 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -53.776 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: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -578.554225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.554225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.256691 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -175.297 Base-Backbone interact. energy: -1.476 local terms energy: -182.140694 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -55.829 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -564.944215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.944215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.515452 (E_RNA) where: Base-Base interactions energy: -400.137 where: short stacking energy: -175.015 Base-Backbone interact. energy: -0.736 local terms energy: -166.642782 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -550.184716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.184716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.652935 (E_RNA) where: Base-Base interactions energy: -395.578 where: short stacking energy: -150.660 Base-Backbone interact. energy: 0.780 local terms energy: -156.855142 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -535.359557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.359557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.791848 (E_RNA) where: Base-Base interactions energy: -378.864 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.568 local terms energy: -157.359489 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -51.264 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: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -529.097986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.097986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.451885 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.631 local terms energy: -155.080389 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -52.505 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: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -364.317259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.317259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.332342 (E_RNA) where: Base-Base interactions energy: -228.503 where: short stacking energy: -101.514 Base-Backbone interact. energy: -1.304 local terms energy: -142.525537 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -22.719 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: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -627.925258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.925258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.343450 (E_RNA) where: Base-Base interactions energy: -454.812 where: short stacking energy: -186.494 Base-Backbone interact. energy: -1.057 local terms energy: -174.473973 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -618.572678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.572678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.398667 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -182.591 Base-Backbone interact. energy: -0.656 local terms energy: -177.317281 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -57.068 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -606.295176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.295176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.184661 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -182.780 Base-Backbone interact. energy: -0.369 local terms energy: -180.643623 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -54.802 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: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -604.974847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.070653 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -185.244 Base-Backbone interact. energy: -0.051 local terms energy: -168.132587 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -600.079041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.079041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.199714 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -179.541 Base-Backbone interact. energy: 0.197 local terms energy: -176.400308 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -574.842934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.842934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.291613 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.434 local terms energy: -173.437331 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -550.264017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.264017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.007612 (E_RNA) where: Base-Base interactions energy: -388.956 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.680 local terms energy: -162.371474 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -544.931014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.931014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.456599 (E_RNA) where: Base-Base interactions energy: -384.906 where: short stacking energy: -166.400 Base-Backbone interact. energy: -1.632 local terms energy: -160.918468 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 2.526 (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: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -544.352817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.352817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.922375 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.134 local terms energy: -168.908863 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -361.694161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.694161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.387457 (E_RNA) where: Base-Base interactions energy: -240.002 where: short stacking energy: -106.900 Base-Backbone interact. energy: -0.576 local terms energy: -131.808965 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -623.127135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.127135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.926928 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -174.632 Base-Backbone interact. energy: -0.013 local terms energy: -187.788100 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -54.859 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: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -613.038771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.038771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.839605 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -184.021 Base-Backbone interact. energy: -0.646 local terms energy: -174.539728 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -618.498485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.498485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.762862 (E_RNA) where: Base-Base interactions energy: -438.788 where: short stacking energy: -186.589 Base-Backbone interact. energy: -0.928 local terms energy: -181.046151 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -57.926 Dist. restrs. and SS energy: 2.264 (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: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -586.008766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.008766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.629179 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -174.559 Base-Backbone interact. energy: -0.171 local terms energy: -175.436557 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -593.303969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.185278 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -177.032 Base-Backbone interact. energy: -0.508 local terms energy: -182.882846 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -58.113 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -578.814366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.814366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.112987 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -177.258 Base-Backbone interact. energy: -0.096 local terms energy: -160.983777 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -551.957211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.957211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547443 (E_RNA) where: Base-Base interactions energy: -392.549 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.889 local terms energy: -160.109573 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -50.545 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: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -543.486715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.486715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847287 (E_RNA) where: Base-Base interactions energy: -387.337 where: short stacking energy: -154.203 Base-Backbone interact. energy: -1.099 local terms energy: -157.411525 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -47.881 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: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -531.367373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.367373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.448536 (E_RNA) where: Base-Base interactions energy: -384.792 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.208 local terms energy: -148.448821 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -50.051 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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -374.527393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.527393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.200061 (E_RNA) where: Base-Base interactions energy: -256.163 where: short stacking energy: -120.057 Base-Backbone interact. energy: 0.007 local terms energy: -132.043925 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 13.673 (S_DIST_RNA) chem. 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: -622.741326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.741326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.966640 (E_RNA) where: Base-Base interactions energy: -434.832 where: short stacking energy: -184.715 Base-Backbone interact. energy: -0.050 local terms energy: -190.084824 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -57.231 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: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -617.662274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.662274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.813199 (E_RNA) where: Base-Base interactions energy: -444.880 where: short stacking energy: -186.396 Base-Backbone interact. energy: -0.020 local terms energy: -174.912449 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -607.851146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.851146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.605107 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -185.063 Base-Backbone interact. energy: -0.344 local terms energy: -178.502472 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -57.893 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -613.300133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.300133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.789428 (E_RNA) where: Base-Base interactions energy: -432.807 where: short stacking energy: -181.633 Base-Backbone interact. energy: -0.925 local terms energy: -181.057245 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -55.110 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: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -585.176823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453494 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -187.420 Base-Backbone interact. energy: -0.046 local terms energy: -160.158064 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -581.667236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.667236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.057954 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -182.618 Base-Backbone interact. energy: -1.012 local terms energy: -175.354418 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -587.477075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.938557 (E_RNA) where: Base-Base interactions energy: -420.003 where: short stacking energy: -176.623 Base-Backbone interact. energy: -0.594 local terms energy: -168.340974 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -544.216536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.216536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.181064 (E_RNA) where: Base-Base interactions energy: -387.509 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.743 local terms energy: -159.929199 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -530.707535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.707535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.423656 (E_RNA) where: Base-Base interactions energy: -373.717 where: short stacking energy: -147.119 Base-Backbone interact. energy: -0.045 local terms energy: -157.662232 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -50.556 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: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -417.159624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.159624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.507508 (E_RNA) where: Base-Base interactions energy: -285.568 where: short stacking energy: -127.446 Base-Backbone interact. energy: -0.248 local terms energy: -136.691420 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -628.055271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.055271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.804457 (E_RNA) where: Base-Base interactions energy: -448.463 where: short stacking energy: -193.038 Base-Backbone interact. energy: 1.055 local terms energy: -181.396588 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -56.035 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -615.202334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.202334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.661258 (E_RNA) where: Base-Base interactions energy: -426.396 where: short stacking energy: -179.036 Base-Backbone interact. energy: -0.910 local terms energy: -190.354965 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -57.588 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: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -610.508825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.508825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.521791 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -179.252 Base-Backbone interact. energy: -0.092 local terms energy: -171.168167 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -609.289546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.289546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.523785 (E_RNA) where: Base-Base interactions energy: -427.595 where: short stacking energy: -183.620 Base-Backbone interact. energy: -0.181 local terms energy: -182.747168 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -55.828 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -579.061037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.061037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.994323 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -185.199 Base-Backbone interact. energy: 0.020 local terms energy: -169.929081 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -52.992 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -580.320610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.320610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.668109 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -175.328 Base-Backbone interact. energy: -0.126 local terms energy: -174.210458 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -562.475016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.475016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464934 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.247 local terms energy: -156.430345 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -562.211996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.211996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.523481 (E_RNA) where: Base-Base interactions energy: -399.211 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.030 local terms energy: -164.282653 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -54.108 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: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -542.157554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.440497 (E_RNA) where: Base-Base interactions energy: -378.595 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.609 local terms energy: -165.236284 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -52.880 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: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -436.616137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.616137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.669382 (E_RNA) where: Base-Base interactions energy: -307.307 where: short stacking energy: -125.711 Base-Backbone interact. energy: 0.393 local terms energy: -131.755359 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -619.842909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.842909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.030014 (E_RNA) where: Base-Base interactions energy: -436.648 where: short stacking energy: -185.316 Base-Backbone interact. energy: -0.424 local terms energy: -184.958264 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -616.112585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.112585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.112267 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -189.185 Base-Backbone interact. energy: -0.001 local terms energy: -186.603609 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -602.799249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.799249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.200105 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -177.688 Base-Backbone interact. energy: -0.291 local terms energy: -172.531694 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -600.543492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.543492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.035758 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -191.899 Base-Backbone interact. energy: -0.322 local terms energy: -172.498894 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -55.452 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -580.303257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.303257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368768 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -178.661 Base-Backbone interact. energy: -0.489 local terms energy: -165.792103 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -576.705787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.705787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.056371 (E_RNA) where: Base-Base interactions energy: -403.660 where: short stacking energy: -181.868 Base-Backbone interact. energy: 0.394 local terms energy: -173.790470 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -579.376676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.376676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.845192 (E_RNA) where: Base-Base interactions energy: -400.569 where: short stacking energy: -168.931 Base-Backbone interact. energy: 1.555 local terms energy: -180.830638 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -538.277666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.277666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833413 (E_RNA) where: Base-Base interactions energy: -393.543 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.361 local terms energy: -146.929086 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -510.339419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.339419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.961623 (E_RNA) where: Base-Base interactions energy: -365.378 where: short stacking energy: -148.370 Base-Backbone interact. energy: -0.180 local terms energy: -145.403553 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -409.721171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.721171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.455398 (E_RNA) where: Base-Base interactions energy: -281.196 where: short stacking energy: -112.861 Base-Backbone interact. energy: -0.196 local terms energy: -132.063153 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -626.278551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.278551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.876636 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -182.783 Base-Backbone interact. energy: -0.994 local terms energy: -184.517516 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -57.683 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: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -625.554214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.554214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.331407 (E_RNA) where: Base-Base interactions energy: -450.146 where: short stacking energy: -188.234 Base-Backbone interact. energy: -0.468 local terms energy: -177.718001 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -593.910742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.910742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.023365 (E_RNA) where: Base-Base interactions energy: -415.654 where: short stacking energy: -183.487 Base-Backbone interact. energy: -0.635 local terms energy: -179.733980 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -594.995521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.995521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.208498 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -178.721 Base-Backbone interact. energy: -0.242 local terms energy: -177.619258 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -587.946311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.946311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188884 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.015 local terms energy: -180.891720 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -52.978 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: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -575.205220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.205220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.474502 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.502 local terms energy: -165.763452 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -537.285169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.285169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.667020 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.244 local terms energy: -145.185375 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -45.475 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: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -575.957983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621396 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -187.146 Base-Backbone interact. energy: -1.358 local terms energy: -172.359530 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -498.422715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.422715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.650876 (E_RNA) where: Base-Base interactions energy: -346.895 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.085 local terms energy: -154.670897 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -485.126205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.126205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.331745 (E_RNA) where: Base-Base interactions energy: -352.077 where: short stacking energy: -148.957 Base-Backbone interact. energy: -0.188 local terms energy: -133.066644 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -621.694032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.694032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.313231 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -189.149 Base-Backbone interact. energy: -1.584 local terms energy: -191.149920 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 2.619 (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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -612.972223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.972223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.418362 (E_RNA) where: Base-Base interactions energy: -435.343 where: short stacking energy: -187.418 Base-Backbone interact. energy: -0.403 local terms energy: -179.672460 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -54.800 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -602.828194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.828194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611609 (E_RNA) where: Base-Base interactions energy: -428.667 where: short stacking energy: -176.958 Base-Backbone interact. energy: -0.722 local terms energy: -175.222748 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -53.037 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: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -605.297036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.297036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.855768 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -190.406 Base-Backbone interact. energy: -0.020 local terms energy: -175.590947 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -54.142 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: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -592.344252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.344252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.511415 (E_RNA) where: Base-Base interactions energy: -418.896 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.120 local terms energy: -175.495205 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -51.379 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -578.180706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.180706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.611371 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.011 local terms energy: -167.958830 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -565.152879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.152879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.347264 (E_RNA) where: Base-Base interactions energy: -407.038 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.395 local terms energy: -158.914805 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -550.036524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.036524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.586877 (E_RNA) where: Base-Base interactions energy: -383.611 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.596 local terms energy: -167.379466 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -53.846 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -498.982421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.982421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.194008 (E_RNA) where: Base-Base interactions energy: -366.127 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.453 local terms energy: -134.613973 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -466.588445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.588445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.862714 (E_RNA) where: Base-Base interactions energy: -326.652 where: short stacking energy: -135.432 Base-Backbone interact. energy: -0.159 local terms energy: -145.051745 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -621.646928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.646928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.317044 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -178.938 Base-Backbone interact. energy: -0.291 local terms energy: -189.736530 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -55.830 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: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -613.866707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.866707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.891778 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -183.937 Base-Backbone interact. energy: -0.514 local terms energy: -177.823957 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -55.022 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: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -607.213271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.213271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.944145 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -187.410 Base-Backbone interact. energy: -0.003 local terms energy: -186.467781 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -600.373464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895740 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -180.028 Base-Backbone interact. energy: -0.005 local terms energy: -178.520218 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -55.734 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: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -584.510204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.510204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.551581 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.043 local terms energy: -173.497829 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -54.659 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: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -566.896537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.896537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.676011 (E_RNA) where: Base-Base interactions energy: -410.869 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.407 local terms energy: -157.400728 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -552.544076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.544076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.017158 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.044 local terms energy: -163.020211 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -551.281341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.281341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.995320 (E_RNA) where: Base-Base interactions energy: -398.444 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.618 local terms energy: -153.933324 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -53.088 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: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -500.382749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.382749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.814813 (E_RNA) where: Base-Base interactions energy: -363.649 where: short stacking energy: -155.981 Base-Backbone interact. energy: 0.954 local terms energy: -140.119698 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -477.842201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.842201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.884354 (E_RNA) where: Base-Base interactions energy: -354.126 where: short stacking energy: -139.209 Base-Backbone interact. energy: -0.204 local terms energy: -127.553893 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -625.867387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.867387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.067653 (E_RNA) where: Base-Base interactions energy: -446.727 where: short stacking energy: -189.076 Base-Backbone interact. energy: -0.126 local terms energy: -181.214535 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 2.200 (S_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: 275 Temperature: 0.950000 Total energy: -604.817871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.817871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.832093 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -182.087 Base-Backbone interact. energy: -0.243 local terms energy: -182.016328 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -58.473 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -604.135745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.991963 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -176.368 Base-Backbone interact. energy: -0.308 local terms energy: -186.807899 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -589.932106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.932106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573944 (E_RNA) where: Base-Base interactions energy: -415.729 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.815 local terms energy: -175.030259 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -595.181137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.181137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.471492 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -183.202 Base-Backbone interact. energy: -0.438 local terms energy: -169.394432 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -54.895 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -575.694137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.694137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.936526 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -175.385 Base-Backbone interact. energy: -0.960 local terms energy: -160.951974 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -564.143886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.143886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427095 (E_RNA) where: Base-Base interactions energy: -398.364 where: short stacking energy: -179.772 Base-Backbone interact. energy: -0.056 local terms energy: -168.007204 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -55.338 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: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -563.871724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.326409 (E_RNA) where: Base-Base interactions energy: -392.376 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.001 local terms energy: -171.949703 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -55.490 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -508.137198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.137198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.605506 (E_RNA) where: Base-Base interactions energy: -376.484 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.306 local terms energy: -133.814787 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -37.539 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: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -500.485212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.485212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.501074 (E_RNA) where: Base-Base interactions energy: -353.763 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.495 local terms energy: -148.242991 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 2.016 (S_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: 276 Temperature: 0.900000 Total energy: -615.408523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.408523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.164471 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -194.515 Base-Backbone interact. energy: -0.363 local terms energy: -186.254626 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -617.643338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.643338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.329955 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -183.571 Base-Backbone interact. energy: -0.216 local terms energy: -182.285371 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -603.980213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.980213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.194858 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -184.212 Base-Backbone interact. energy: -0.630 local terms energy: -165.360873 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -51.382 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: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -603.154951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.154951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.938219 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.407 local terms energy: -170.377791 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -55.352 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: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -582.256739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.256739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.755995 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.559 local terms energy: -163.418282 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -579.968020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875750 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.229 local terms energy: -176.130773 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -54.997 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. 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: -562.754552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.754552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243281 (E_RNA) where: Base-Base interactions energy: -391.702 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.552 local terms energy: -171.989724 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -52.250 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: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -511.499708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.499708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.402721 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -154.817 Base-Backbone interact. energy: 0.170 local terms energy: -143.186737 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -514.498641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.498641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.599098 (E_RNA) where: Base-Base interactions energy: -365.269 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.642 local terms energy: -150.687675 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -42.807 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -498.188908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.188908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.307248 (E_RNA) where: Base-Base interactions energy: -349.167 where: short stacking energy: -140.256 Base-Backbone interact. energy: 1.987 local terms energy: -153.126770 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -45.608 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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -617.309344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.309344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.182139 (E_RNA) where: Base-Base interactions energy: -441.911 where: short stacking energy: -179.800 Base-Backbone interact. energy: -0.589 local terms energy: -176.682843 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -618.858406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.858406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.350512 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -183.278 Base-Backbone interact. energy: -0.857 local terms energy: -177.331495 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -603.414222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.414222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109444 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -180.030 Base-Backbone interact. energy: -0.536 local terms energy: -185.943270 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -54.490 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: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -600.314211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.314211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.227332 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -174.779 Base-Backbone interact. energy: -1.438 local terms energy: -177.868384 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -52.924 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -584.134226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.134226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.112440 (E_RNA) where: Base-Base interactions energy: -416.171 where: short stacking energy: -170.132 Base-Backbone interact. energy: 0.360 local terms energy: -170.301803 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -576.243296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.821311 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -178.199 Base-Backbone interact. energy: -1.108 local terms energy: -159.375816 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -555.296869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.296869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194809 (E_RNA) where: Base-Base interactions energy: -386.199 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.040 local terms energy: -171.956173 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -526.258159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.258159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.214341 (E_RNA) where: Base-Base interactions energy: -376.687 where: short stacking energy: -155.949 Base-Backbone interact. energy: 2.343 local terms energy: -153.871178 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -48.155 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: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -496.603028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.603028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.862317 (E_RNA) where: Base-Base interactions energy: -353.001 where: short stacking energy: -150.274 Base-Backbone interact. energy: -1.267 local terms energy: -144.594289 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 2.259 (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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -496.230812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.230812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.105732 (E_RNA) where: Base-Base interactions energy: -350.114 where: short stacking energy: -142.755 Base-Backbone interact. energy: 0.416 local terms energy: -149.407457 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -630.526639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.526639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.147715 (E_RNA) where: Base-Base interactions energy: -446.180 where: short stacking energy: -185.680 Base-Backbone interact. energy: -0.165 local terms energy: -186.802820 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -614.983456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.983456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.875098 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -186.088 Base-Backbone interact. energy: -0.008 local terms energy: -183.572465 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -612.484490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.484490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.435667 (E_RNA) where: Base-Base interactions energy: -436.201 where: short stacking energy: -189.629 Base-Backbone interact. energy: 0.116 local terms energy: -178.350514 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -592.168286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624890 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -175.845 Base-Backbone interact. energy: 2.050 local terms energy: -181.578738 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -54.301 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: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -593.561881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.561881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.838702 (E_RNA) where: Base-Base interactions energy: -436.229 where: short stacking energy: -184.189 Base-Backbone interact. energy: -0.026 local terms energy: -158.583635 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -54.822 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -566.102707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.102707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.101774 (E_RNA) where: Base-Base interactions energy: -397.284 where: short stacking energy: -169.302 Base-Backbone interact. energy: 0.004 local terms energy: -170.821103 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. 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: -563.871970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.690917 (E_RNA) where: Base-Base interactions energy: -399.612 where: short stacking energy: -175.887 Base-Backbone interact. energy: 3.016 local terms energy: -169.094118 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -52.253 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: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -529.022173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.022173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.073016 (E_RNA) where: Base-Base interactions energy: -365.971 where: short stacking energy: -142.890 Base-Backbone interact. energy: -0.008 local terms energy: -165.093457 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -490.606013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.606013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.618894 (E_RNA) where: Base-Base interactions energy: -349.782 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.595 local terms energy: -143.241088 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 3.013 (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: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -486.824416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.824416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.303622 (E_RNA) where: Base-Base interactions energy: -343.337 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.495 local terms energy: -145.471617 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -627.617306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.617306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.160740 (E_RNA) where: Base-Base interactions energy: -442.853 where: short stacking energy: -190.492 Base-Backbone interact. energy: 0.097 local terms energy: -186.405443 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -57.263 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -611.365314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.365314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.770941 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -184.278 Base-Backbone interact. energy: -0.604 local terms energy: -182.900724 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -618.577087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.577087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.534426 (E_RNA) where: Base-Base interactions energy: -431.017 where: short stacking energy: -189.571 Base-Backbone interact. energy: -0.566 local terms energy: -187.951631 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -57.174 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -601.978153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.978153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.390602 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -186.934 Base-Backbone interact. energy: -0.689 local terms energy: -178.429497 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -57.400 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -587.132191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.132191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787759 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -182.104 Base-Backbone interact. energy: -0.347 local terms energy: -168.448233 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -51.849 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: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -576.946066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.946066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.823216 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -181.870 Base-Backbone interact. energy: -0.834 local terms energy: -151.683650 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -572.651036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.651036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762413 (E_RNA) where: Base-Base interactions energy: -411.158 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.864 local terms energy: -162.740960 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -553.795132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.795132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790859 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.066 local terms energy: -155.885403 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -497.946910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.946910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.949123 (E_RNA) where: Base-Base interactions energy: -351.349 where: short stacking energy: -148.458 Base-Backbone interact. energy: -1.004 local terms energy: -146.595985 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -39.375 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: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -483.114123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.114123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.611225 (E_RNA) where: Base-Base interactions energy: -339.332 where: short stacking energy: -140.709 Base-Backbone interact. energy: 1.553 local terms energy: -145.832337 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -629.465691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.465691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.153848 (E_RNA) where: Base-Base interactions energy: -444.411 where: short stacking energy: -186.231 Base-Backbone interact. energy: -0.901 local terms energy: -184.842493 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -55.177 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -630.707913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.707913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.648783 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -181.221 Base-Backbone interact. energy: -0.253 local terms energy: -189.393998 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -55.049 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -605.545321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.545321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.524238 (E_RNA) where: Base-Base interactions energy: -423.328 where: short stacking energy: -183.816 Base-Backbone interact. energy: 1.229 local terms energy: -185.425515 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -56.197 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -598.866106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.866106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.205326 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -184.017 Base-Backbone interact. energy: -0.684 local terms energy: -174.096104 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -577.214407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.284503 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.302 local terms energy: -170.274499 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -55.459 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: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -571.984867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.984867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.126552 (E_RNA) where: Base-Base interactions energy: -404.056 where: short stacking energy: -179.632 Base-Backbone interact. energy: -0.351 local terms energy: -170.719622 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -573.173823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.173823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350999 (E_RNA) where: Base-Base interactions energy: -413.907 where: short stacking energy: -175.349 Base-Backbone interact. energy: -1.474 local terms energy: -159.970234 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -52.515 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -553.953042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.953042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.121211 (E_RNA) where: Base-Base interactions energy: -403.258 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.214 local terms energy: -151.649349 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -47.305 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: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -502.645133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.645133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.715683 (E_RNA) where: Base-Base interactions energy: -357.473 where: short stacking energy: -141.738 Base-Backbone interact. energy: 1.072 local terms energy: -146.314777 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -490.997756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.997756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.780348 (E_RNA) where: Base-Base interactions energy: -357.005 where: short stacking energy: -152.808 Base-Backbone interact. energy: -1.773 local terms energy: -137.002248 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -628.708792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.708792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.652013 (E_RNA) where: Base-Base interactions energy: -445.618 where: short stacking energy: -190.738 Base-Backbone interact. energy: -0.007 local terms energy: -184.027028 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -54.336 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: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -619.433446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.433446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.429096 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -185.925 Base-Backbone interact. energy: -0.147 local terms energy: -184.947714 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -56.389 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -598.342907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.342907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.494153 (E_RNA) where: Base-Base interactions energy: -421.204 where: short stacking energy: -185.360 Base-Backbone interact. energy: -0.090 local terms energy: -179.199206 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -598.567619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.567619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.862981 (E_RNA) where: Base-Base interactions energy: -423.340 where: short stacking energy: -182.940 Base-Backbone interact. energy: -0.792 local terms energy: -176.731034 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -57.287 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -599.145582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.145582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859037 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -177.279 Base-Backbone interact. energy: -0.975 local terms energy: -178.406792 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -56.796 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -558.047661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.047661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.121731 (E_RNA) where: Base-Base interactions energy: -389.397 where: short stacking energy: -155.652 Base-Backbone interact. energy: -0.407 local terms energy: -170.318102 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.823 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -577.652973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.652973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.370756 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -173.974 Base-Backbone interact. energy: -1.330 local terms energy: -172.187585 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -533.963532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.963532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.251955 (E_RNA) where: Base-Base interactions energy: -367.203 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.565 local terms energy: -168.484511 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.511 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: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -544.309378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.309378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.433744 (E_RNA) where: Base-Base interactions energy: -393.658 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.931 local terms energy: -151.844494 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -452.816363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.816363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.225890 (E_RNA) where: Base-Base interactions energy: -327.570 where: short stacking energy: -137.291 Base-Backbone interact. energy: 1.297 local terms energy: -133.952773 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -33.106 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -625.851273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.851273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.380828 (E_RNA) where: Base-Base interactions energy: -436.128 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.967 local terms energy: -189.286435 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -625.652301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.652301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.090054 (E_RNA) where: Base-Base interactions energy: -444.921 where: short stacking energy: -192.523 Base-Backbone interact. energy: -0.049 local terms energy: -183.119812 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -603.471004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.471004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.245007 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -189.376 Base-Backbone interact. energy: -0.171 local terms energy: -169.618162 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 2.774 (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: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -597.062969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.062969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086520 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -180.325 Base-Backbone interact. energy: -0.006 local terms energy: -175.418823 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -54.168 Dist. restrs. and SS energy: 3.024 (S_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: -579.185610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.185610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.862918 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -180.405 Base-Backbone interact. energy: -0.296 local terms energy: -172.618683 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -56.088 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -567.871602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.871602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.530230 (E_RNA) where: Base-Base interactions energy: -407.050 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.441 local terms energy: -161.038746 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -563.237051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.237051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.704505 (E_RNA) where: Base-Base interactions energy: -403.031 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.165 local terms energy: -162.508531 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -511.259916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.259916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.841985 (E_RNA) where: Base-Base interactions energy: -368.789 where: short stacking energy: -157.858 Base-Backbone interact. energy: 0.906 local terms energy: -145.959032 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -546.344872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.344872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.906460 (E_RNA) where: Base-Base interactions energy: -388.057 where: short stacking energy: -168.476 Base-Backbone interact. energy: 0.237 local terms energy: -161.087107 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -492.355882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.355882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.807113 (E_RNA) where: Base-Base interactions energy: -350.621 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.309 local terms energy: -142.877062 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -41.583 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: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -622.925594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.925594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.938754 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -172.963 Base-Backbone interact. energy: -0.593 local terms energy: -181.609990 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -612.173668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.173668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.855687 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -187.707 Base-Backbone interact. energy: -0.906 local terms energy: -179.478428 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -55.295 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -621.581397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.581397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.805362 (E_RNA) where: Base-Base interactions energy: -444.543 where: short stacking energy: -184.536 Base-Backbone interact. energy: -0.415 local terms energy: -178.847279 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -58.014 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -592.156738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.156738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.101680 (E_RNA) where: Base-Base interactions energy: -417.514 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.003 local terms energy: -176.585410 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -57.240 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: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -573.895715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.895715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.136684 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -178.352 Base-Backbone interact. energy: -0.535 local terms energy: -157.380277 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -578.684341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.889921 (E_RNA) where: Base-Base interactions energy: -415.004 where: short stacking energy: -180.698 Base-Backbone interact. energy: -0.048 local terms energy: -165.837889 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. 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: -562.340351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.340351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.619010 (E_RNA) where: Base-Base interactions energy: -406.796 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.633 local terms energy: -157.190103 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.284 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: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -548.078620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.078620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.452146 (E_RNA) where: Base-Base interactions energy: -384.466 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.323 local terms energy: -165.663163 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -524.849287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.849287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.654194 (E_RNA) where: Base-Base interactions energy: -379.297 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.580 local terms energy: -146.776586 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -46.559 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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -481.013278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.453840 (E_RNA) where: Base-Base interactions energy: -334.922 where: short stacking energy: -139.703 Base-Backbone interact. energy: 1.549 local terms energy: -151.080878 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -40.823 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: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -622.313727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.313727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.979445 (E_RNA) where: Base-Base interactions energy: -440.530 where: short stacking energy: -193.733 Base-Backbone interact. energy: -0.254 local terms energy: -183.195751 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -617.820059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.820059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.504841 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -184.531 Base-Backbone interact. energy: -1.497 local terms energy: -171.111129 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -56.595 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -612.236560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.236560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.735152 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -180.503 Base-Backbone interact. energy: -0.384 local terms energy: -176.668120 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -600.900325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.900325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.403120 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -187.957 Base-Backbone interact. energy: -0.915 local terms energy: -174.947168 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -55.667 Dist. restrs. and SS energy: 2.503 (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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -577.756841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.756841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.374230 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.575 local terms energy: -167.253369 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -586.600905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.727815 (E_RNA) where: Base-Base interactions energy: -420.732 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.307 local terms energy: -167.689308 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -563.346786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.346786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010356 (E_RNA) where: Base-Base interactions energy: -398.072 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.326 local terms energy: -165.611764 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -549.899268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.899268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.466938 (E_RNA) where: Base-Base interactions energy: -394.446 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.096 local terms energy: -157.925874 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -542.482171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.482171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.058284 (E_RNA) where: Base-Base interactions energy: -379.078 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.347 local terms energy: -164.632964 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -502.944426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.944426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.396489 (E_RNA) where: Base-Base interactions energy: -350.423 where: short stacking energy: -137.981 Base-Backbone interact. energy: 2.402 local terms energy: -156.375246 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -619.538592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.538592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.605220 (E_RNA) where: Base-Base interactions energy: -444.843 where: short stacking energy: -193.194 Base-Backbone interact. energy: -0.758 local terms energy: -176.004790 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -609.091277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.091277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.651574 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -183.679 Base-Backbone interact. energy: -0.446 local terms energy: -164.333516 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -604.319005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.319005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.457712 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -174.020 Base-Backbone interact. energy: -1.365 local terms energy: -183.290890 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -49.797 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: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -611.144563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.144563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.727843 (E_RNA) where: Base-Base interactions energy: -433.984 where: short stacking energy: -184.296 Base-Backbone interact. energy: -0.704 local terms energy: -178.039999 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -582.135604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.135604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.232728 (E_RNA) where: Base-Base interactions energy: -403.675 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.434 local terms energy: -180.123625 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -53.764 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: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -576.352683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.352683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.344520 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -176.513 Base-Backbone interact. energy: -1.720 local terms energy: -177.144403 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -561.376262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.376262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.538746 (E_RNA) where: Base-Base interactions energy: -403.423 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.333 local terms energy: -159.782662 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -44.043 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: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -550.449194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.449194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.018203 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -174.107 Base-Backbone interact. energy: -1.122 local terms energy: -163.911051 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -47.871 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: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -540.130498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.130498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.974449 (E_RNA) where: Base-Base interactions energy: -397.753 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.675 local terms energy: -143.545914 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -50.131 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: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -495.477243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.477243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.296154 (E_RNA) where: Base-Base interactions energy: -365.427 where: short stacking energy: -140.209 Base-Backbone interact. energy: 0.110 local terms energy: -131.978921 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -41.752 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: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -627.400128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.400128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.312645 (E_RNA) where: Base-Base interactions energy: -440.867 where: short stacking energy: -191.583 Base-Backbone interact. energy: -0.414 local terms energy: -187.031719 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -59.698 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -605.808468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.808468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.682528 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -184.556 Base-Backbone interact. energy: -0.542 local terms energy: -183.462412 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -55.540 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -602.613326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.613326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.624779 (E_RNA) where: Base-Base interactions energy: -418.560 where: short stacking energy: -184.986 Base-Backbone interact. energy: -1.317 local terms energy: -184.748256 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -600.787889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.787889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.672739 (E_RNA) where: Base-Base interactions energy: -425.308 where: short stacking energy: -185.023 Base-Backbone interact. energy: -0.313 local terms energy: -176.050749 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -591.665751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.665751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.759005 (E_RNA) where: Base-Base interactions energy: -414.700 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.405 local terms energy: -179.654477 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -584.103217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.103217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.169368 (E_RNA) where: Base-Base interactions energy: -410.989 where: short stacking energy: -174.118 Base-Backbone interact. energy: 0.617 local terms energy: -175.796811 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -565.936695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.936695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.539820 (E_RNA) where: Base-Base interactions energy: -399.536 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.523 local terms energy: -168.479915 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -545.400515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.400515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.391819 (E_RNA) where: Base-Base interactions energy: -392.418 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.675 local terms energy: -153.298689 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.991 (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: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -532.830681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.830681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.483893 (E_RNA) where: Base-Base interactions energy: -389.580 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.925 local terms energy: -143.979137 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -52.420 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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -507.183170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.183170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.383697 (E_RNA) where: Base-Base interactions energy: -363.116 where: short stacking energy: -142.597 Base-Backbone interact. energy: 1.468 local terms energy: -146.735012 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -620.751123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.751123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.280793 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -187.888 Base-Backbone interact. energy: -0.974 local terms energy: -186.381121 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -613.252014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.252014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.276961 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -187.539 Base-Backbone interact. energy: -0.642 local terms energy: -186.153225 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -613.708538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.708538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.011951 (E_RNA) where: Base-Base interactions energy: -431.349 where: short stacking energy: -192.365 Base-Backbone interact. energy: -0.203 local terms energy: -183.460810 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -601.976694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.976694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.422462 (E_RNA) where: Base-Base interactions energy: -414.857 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.610 local terms energy: -187.955675 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -587.634973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.634973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.344100 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -177.902 Base-Backbone interact. energy: -1.654 local terms energy: -179.784132 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -54.264 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: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -565.074844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.074844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.222742 (E_RNA) where: Base-Base interactions energy: -408.295 where: short stacking energy: -179.279 Base-Backbone interact. energy: -0.998 local terms energy: -157.930147 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -561.617130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.617130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.497113 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.515 local terms energy: -161.185257 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -557.802901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.802901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.273396 (E_RNA) where: Base-Base interactions energy: -402.108 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.488 local terms energy: -156.677345 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -53.038 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: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -544.053919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.053919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.564812 (E_RNA) where: Base-Base interactions energy: -387.510 where: short stacking energy: -169.507 Base-Backbone interact. energy: -1.236 local terms energy: -156.818407 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: 1.511 (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: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -522.771101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.771101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.459962 (E_RNA) where: Base-Base interactions energy: -370.562 where: short stacking energy: -179.807 Base-Backbone interact. energy: -0.018 local terms energy: -153.879162 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -621.828426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.828426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.480830 (E_RNA) where: Base-Base interactions energy: -436.868 where: short stacking energy: -191.439 Base-Backbone interact. energy: -0.159 local terms energy: -186.454377 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -608.275629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.275629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.418609 (E_RNA) where: Base-Base interactions energy: -425.767 where: short stacking energy: -177.221 Base-Backbone interact. energy: -0.543 local terms energy: -183.109264 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -56.578 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -608.945090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.945090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.872826 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -191.626 Base-Backbone interact. energy: -0.931 local terms energy: -179.707850 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -55.580 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -596.194884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.194884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.667995 (E_RNA) where: Base-Base interactions energy: -420.255 where: short stacking energy: -174.489 Base-Backbone interact. energy: -0.038 local terms energy: -179.375659 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 3.473 (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: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -588.359209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.359209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.549081 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -172.483 Base-Backbone interact. energy: -1.048 local terms energy: -171.975267 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -55.981 Dist. restrs. and SS energy: 2.190 (S_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: 288 Temperature: 1.150000 Total energy: -570.989334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.989334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.923744 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -172.386 Base-Backbone interact. energy: -0.324 local terms energy: -163.929689 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -53.236 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: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -550.126949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.126949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.613083 (E_RNA) where: Base-Base interactions energy: -391.856 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.381 local terms energy: -160.375871 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -52.013 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: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -536.279618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.279618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.094069 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.524 local terms energy: -156.252593 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -515.449649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.449649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.637317 (E_RNA) where: Base-Base interactions energy: -368.219 where: short stacking energy: -160.492 Base-Backbone interact. energy: 1.918 local terms energy: -151.336296 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -511.296796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.296796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.835358 (E_RNA) where: Base-Base interactions energy: -361.199 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.565 local terms energy: -152.070556 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -636.241165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.241165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.886098 (E_RNA) where: Base-Base interactions energy: -446.905 where: short stacking energy: -191.223 Base-Backbone interact. energy: -0.428 local terms energy: -191.553213 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -614.238605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.238605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.364053 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -191.224 Base-Backbone interact. energy: -0.054 local terms energy: -185.515403 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -609.079759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.079759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.916456 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -183.490 Base-Backbone interact. energy: 0.133 local terms energy: -188.077755 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -594.486242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.486242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.801730 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -178.833 Base-Backbone interact. energy: -0.730 local terms energy: -172.219061 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -580.232638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837003 (E_RNA) where: Base-Base interactions energy: -405.740 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.233 local terms energy: -176.864524 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 2.604 (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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -560.052535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.052535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.798479 (E_RNA) where: Base-Base interactions energy: -395.166 where: short stacking energy: -165.501 Base-Backbone interact. energy: 0.309 local terms energy: -166.941024 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -528.926242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.926242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677175 (E_RNA) where: Base-Base interactions energy: -382.944 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.749 local terms energy: -146.983513 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -535.027051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.027051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.361847 (E_RNA) where: Base-Base interactions energy: -378.952 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.877 local terms energy: -157.532191 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -531.711888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.711888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.997866 (E_RNA) where: Base-Base interactions energy: -383.820 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.034 local terms energy: -149.144449 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -534.608782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.608782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.827264 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.009 local terms energy: -159.695183 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.850 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: 290 Temperature: 0.900000 Total energy: -628.154300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.154300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.502491 (E_RNA) where: Base-Base interactions energy: -433.907 where: short stacking energy: -187.622 Base-Backbone interact. energy: -0.127 local terms energy: -196.468291 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -612.171807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.171807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.151093 (E_RNA) where: Base-Base interactions energy: -432.626 where: short stacking energy: -179.905 Base-Backbone interact. energy: -0.843 local terms energy: -180.682196 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -54.204 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: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -604.186284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.186284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.526211 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -179.918 Base-Backbone interact. energy: -2.029 local terms energy: -166.840074 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -54.118 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -590.713339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.694058 (E_RNA) where: Base-Base interactions energy: -417.273 where: short stacking energy: -181.999 Base-Backbone interact. energy: -0.049 local terms energy: -175.372463 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -52.633 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: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -573.227183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.227183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928913 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -167.132 Base-Backbone interact. energy: 0.187 local terms energy: -176.480340 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -55.014 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: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -593.458491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.458491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.650414 (E_RNA) where: Base-Base interactions energy: -420.588 where: short stacking energy: -185.424 Base-Backbone interact. energy: -0.850 local terms energy: -174.211700 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -60.351 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: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -532.846388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.846388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.377420 (E_RNA) where: Base-Base interactions energy: -371.797 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.796 local terms energy: -161.784171 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -530.897457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.897457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.141965 (E_RNA) where: Base-Base interactions energy: -377.112 where: short stacking energy: -151.849 Base-Backbone interact. energy: 0.982 local terms energy: -157.012911 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -551.846473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.846473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.987689 (E_RNA) where: Base-Base interactions energy: -388.271 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.055 local terms energy: -165.661361 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -55.501 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -532.776231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.776231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.682339 (E_RNA) where: Base-Base interactions energy: -376.606 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.113 local terms energy: -156.963402 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -628.672726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.672726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.888205 (E_RNA) where: Base-Base interactions energy: -441.055 where: short stacking energy: -187.175 Base-Backbone interact. energy: -0.624 local terms energy: -189.208753 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -57.595 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: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -618.998801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.998801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.305282 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -189.160 Base-Backbone interact. energy: -0.664 local terms energy: -175.021106 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -55.875 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -595.279312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.279312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818194 (E_RNA) where: Base-Base interactions energy: -421.839 where: short stacking energy: -175.627 Base-Backbone interact. energy: -1.213 local terms energy: -174.766548 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -604.720822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.720822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.395669 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -179.660 Base-Backbone interact. energy: -0.541 local terms energy: -179.311930 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -58.130 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -586.836000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.836000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.747278 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.736 local terms energy: -170.501258 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -551.401047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.401047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330804 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.009 local terms energy: -159.534876 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -560.172926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.172926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.218717 (E_RNA) where: Base-Base interactions energy: -411.919 where: short stacking energy: -173.861 Base-Backbone interact. energy: -0.009 local terms energy: -150.291376 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -48.715 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: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -527.332148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.332148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.242096 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.429 local terms energy: -152.151500 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -498.678338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.678338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.753634 (E_RNA) where: Base-Base interactions energy: -362.288 where: short stacking energy: -147.547 Base-Backbone interact. energy: 1.321 local terms energy: -138.785995 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -42.214 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: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -496.723543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.723543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.525285 (E_RNA) where: Base-Base interactions energy: -347.647 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.140 local terms energy: -149.738519 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -617.763107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.763107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.387890 (E_RNA) where: Base-Base interactions energy: -431.561 where: short stacking energy: -194.360 Base-Backbone interact. energy: -0.101 local terms energy: -188.725549 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -57.769 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: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -611.185193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.185193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.445497 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -184.893 Base-Backbone interact. energy: -0.903 local terms energy: -179.745699 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -54.977 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: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -616.930805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.930805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.370773 (E_RNA) where: Base-Base interactions energy: -439.694 where: short stacking energy: -181.999 Base-Backbone interact. energy: -0.016 local terms energy: -178.661513 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -54.903 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -591.263487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.263487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.528001 (E_RNA) where: Base-Base interactions energy: -425.581 where: short stacking energy: -182.959 Base-Backbone interact. energy: -0.059 local terms energy: -167.887567 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -54.783 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -585.805371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.805371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.400971 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -181.994 Base-Backbone interact. energy: 0.159 local terms energy: -180.272695 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -569.687375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663177 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.115 local terms energy: -155.625902 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -563.816282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.816282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.200170 (E_RNA) where: Base-Base interactions energy: -391.492 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.745 local terms energy: -172.963471 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -55.235 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: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -521.443101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.443101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.844094 (E_RNA) where: Base-Base interactions energy: -357.820 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.051 local terms energy: -164.973418 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -53.678 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -527.739720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.739720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.418074 (E_RNA) where: Base-Base interactions energy: -385.521 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.339 local terms energy: -142.558782 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -526.440871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.440871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.827178 (E_RNA) where: Base-Base interactions energy: -363.102 where: short stacking energy: -148.348 Base-Backbone interact. energy: -0.004 local terms energy: -166.721894 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 3.386 (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: 293 Temperature: 0.900000 Total energy: -628.676343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.676343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.226527 (E_RNA) where: Base-Base interactions energy: -447.163 where: short stacking energy: -193.326 Base-Backbone interact. energy: -2.640 local terms energy: -181.423678 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -613.650327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.650327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.733121 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -189.583 Base-Backbone interact. energy: -0.882 local terms energy: -186.656477 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -56.942 Dist. restrs. and SS energy: 2.083 (S_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: 293 Temperature: 1.000000 Total energy: -618.874386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.874386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.015982 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -182.142 Base-Backbone interact. energy: -0.021 local terms energy: -190.405834 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -58.545 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -609.069744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.069744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.838789 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -182.871 Base-Backbone interact. energy: -1.660 local terms energy: -171.885820 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -56.401 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: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -577.515861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.515861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.176065 (E_RNA) where: Base-Base interactions energy: -405.452 where: short stacking energy: -180.197 Base-Backbone interact. energy: -1.667 local terms energy: -173.057723 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -575.174562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.174562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.652636 (E_RNA) where: Base-Base interactions energy: -404.792 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.628 local terms energy: -172.232281 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -54.967 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -566.917945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.917945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020482 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -172.126 Base-Backbone interact. energy: 0.009 local terms energy: -158.118162 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -532.477208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.477208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.372239 (E_RNA) where: Base-Base interactions energy: -390.918 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.542 local terms energy: -143.912504 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 2.895 (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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -511.009976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.009976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.401630 (E_RNA) where: Base-Base interactions energy: -349.754 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.900 local terms energy: -163.747701 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -499.447439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.447439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.973094 (E_RNA) where: Base-Base interactions energy: -370.965 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.253 local terms energy: -130.755615 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 2.526 (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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -626.982743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.982743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.238767 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -187.163 Base-Backbone interact. energy: -0.000 local terms energy: -191.727708 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -56.303 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -616.463900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.463900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.139166 (E_RNA) where: Base-Base interactions energy: -444.466 where: short stacking energy: -189.189 Base-Backbone interact. energy: -0.872 local terms energy: -173.800790 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: 2.675 (S_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: 294 Temperature: 1.000000 Total energy: -612.624288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.624288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.500415 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -181.727 Base-Backbone interact. energy: -1.326 local terms energy: -188.049368 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -54.743 Dist. restrs. and SS energy: 2.876 (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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -598.334211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.334211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.820124 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -178.119 Base-Backbone interact. energy: -0.282 local terms energy: -171.471266 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -587.611224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.257542 (E_RNA) where: Base-Base interactions energy: -414.212 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.303 local terms energy: -174.742101 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -48.066 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: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -575.437187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.437187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.732516 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.220 local terms energy: -162.263029 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -56.165 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -574.267928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607344 (E_RNA) where: Base-Base interactions energy: -406.054 where: short stacking energy: -178.998 Base-Backbone interact. energy: -0.154 local terms energy: -171.398782 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -56.842 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -556.196506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.196506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.824112 (E_RNA) where: Base-Base interactions energy: -398.701 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.506 local terms energy: -159.616755 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -49.232 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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -534.426271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.426271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.928762 (E_RNA) where: Base-Base interactions energy: -376.742 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.802 local terms energy: -158.384790 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -48.854 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -491.900848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.900848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.531167 (E_RNA) where: Base-Base interactions energy: -355.724 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.457 local terms energy: -137.349446 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -621.510618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.510618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.926822 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -176.935 Base-Backbone interact. energy: -0.243 local terms energy: -185.878467 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -609.890099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.890099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.652270 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -178.780 Base-Backbone interact. energy: -0.003 local terms energy: -182.674335 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -53.877 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -618.330336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.330336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.774944 (E_RNA) where: Base-Base interactions energy: -436.825 where: short stacking energy: -179.690 Base-Backbone interact. energy: -0.266 local terms energy: -183.683784 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -595.354993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.354993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.224366 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -177.356 Base-Backbone interact. energy: -1.261 local terms energy: -163.113934 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 1.869 (S_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: 295 Temperature: 1.100000 Total energy: -592.030892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.030892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062676 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -179.127 Base-Backbone interact. energy: -0.214 local terms energy: -180.903124 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -58.009 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -568.327470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.614478 (E_RNA) where: Base-Base interactions energy: -396.681 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.025 local terms energy: -172.908385 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -571.116889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.116889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.903886 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -177.477 Base-Backbone interact. energy: -0.934 local terms energy: -162.660877 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -554.319621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.319621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.684044 (E_RNA) where: Base-Base interactions energy: -387.373 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.192 local terms energy: -169.119441 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -522.712764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.712764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.742613 (E_RNA) where: Base-Base interactions energy: -376.569 where: short stacking energy: -172.482 Base-Backbone interact. energy: -0.031 local terms energy: -148.142822 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 2.030 (S_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: -498.479645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.479645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.496468 (E_RNA) where: Base-Base interactions energy: -366.328 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.500 local terms energy: -133.668302 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -626.372636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.372636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.314230 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -187.200 Base-Backbone interact. energy: -0.002 local terms energy: -186.635630 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -621.574804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.574804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.224617 (E_RNA) where: Base-Base interactions energy: -432.882 where: short stacking energy: -184.708 Base-Backbone interact. energy: -0.539 local terms energy: -190.803293 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -59.688 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -606.638208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.638208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.476117 (E_RNA) where: Base-Base interactions energy: -432.865 where: short stacking energy: -183.831 Base-Backbone interact. energy: -1.208 local terms energy: -174.403182 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -56.618 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: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -607.411870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.411870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087471 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -184.569 Base-Backbone interact. energy: -1.279 local terms energy: -177.171942 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -597.638292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.379294 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -181.186 Base-Backbone interact. energy: -0.246 local terms energy: -179.251568 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -548.840522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.840522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.142198 (E_RNA) where: Base-Base interactions energy: -394.546 where: short stacking energy: -167.631 Base-Backbone interact. energy: 0.670 local terms energy: -157.265607 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -579.346814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.346814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.583947 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -181.108 Base-Backbone interact. energy: -0.988 local terms energy: -173.768273 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -56.302 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: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -538.564011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.564011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.731792 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -169.899 Base-Backbone interact. energy: 2.555 local terms energy: -141.274753 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 3.168 (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: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -524.792106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.792106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.281391 (E_RNA) where: Base-Base interactions energy: -375.935 where: short stacking energy: -162.523 Base-Backbone interact. energy: -1.534 local terms energy: -150.812301 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -484.444400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.444400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.709323 (E_RNA) where: Base-Base interactions energy: -349.869 where: short stacking energy: -148.228 Base-Backbone interact. energy: 0.070 local terms energy: -135.909881 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -627.620902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.620902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.637461 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -185.309 Base-Backbone interact. energy: -0.006 local terms energy: -198.624998 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -612.535742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.535742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.256389 (E_RNA) where: Base-Base interactions energy: -437.520 where: short stacking energy: -187.454 Base-Backbone interact. energy: -0.366 local terms energy: -176.370125 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -57.081 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -610.919508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.919508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.926734 (E_RNA) where: Base-Base interactions energy: -426.516 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.349 local terms energy: -186.062356 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -600.150118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.150118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.923997 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -178.233 Base-Backbone interact. energy: -0.093 local terms energy: -182.112814 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -57.241 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -587.360672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.360672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.486270 (E_RNA) where: Base-Base interactions energy: -408.210 where: short stacking energy: -184.275 Base-Backbone interact. energy: -1.102 local terms energy: -180.174674 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -56.496 Dist. restrs. and SS energy: 2.126 (S_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: 297 Temperature: 1.150000 Total energy: -578.358510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.358510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.888861 (E_RNA) where: Base-Base interactions energy: -403.832 where: short stacking energy: -177.514 Base-Backbone interact. energy: -0.577 local terms energy: -175.480064 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -557.086445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.086445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.552484 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.011 local terms energy: -157.042004 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -575.823129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.823129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.979010 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.677 local terms energy: -169.967983 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -525.016293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.016293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.654939 (E_RNA) where: Base-Base interactions energy: -383.708 where: short stacking energy: -157.249 Base-Backbone interact. energy: -1.610 local terms energy: -145.336540 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -482.107158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.107158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.372835 (E_RNA) where: Base-Base interactions energy: -344.810 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.208 local terms energy: -139.354895 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -36.744 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -632.600770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.600770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.455185 (E_RNA) where: Base-Base interactions energy: -447.153 where: short stacking energy: -192.968 Base-Backbone interact. energy: -1.267 local terms energy: -186.035824 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -54.558 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: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -604.055634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.055634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.672298 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -190.303 Base-Backbone interact. energy: -0.705 local terms energy: -178.538684 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -606.644388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.644388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.657026 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -189.399 Base-Backbone interact. energy: -0.272 local terms energy: -173.768452 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -603.593437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.593437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.014888 (E_RNA) where: Base-Base interactions energy: -429.865 where: short stacking energy: -176.958 Base-Backbone interact. energy: 0.637 local terms energy: -175.786841 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -55.707 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -585.905826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.097471 (E_RNA) where: Base-Base interactions energy: -424.351 where: short stacking energy: -186.155 Base-Backbone interact. energy: -0.197 local terms energy: -163.548869 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -590.763730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.763730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.312075 (E_RNA) where: Base-Base interactions energy: -417.277 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.047 local terms energy: -173.988309 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -52.147 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: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -564.766300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.766300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.316862 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -184.380 Base-Backbone interact. energy: -0.236 local terms energy: -164.310323 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -54.938 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -528.348990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.348990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.683429 (E_RNA) where: Base-Base interactions energy: -374.060 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.022 local terms energy: -155.601872 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -45.441 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: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -497.524543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.524543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.215482 (E_RNA) where: Base-Base interactions energy: -367.480 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.166 local terms energy: -130.569531 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -500.557647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.557647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.700540 (E_RNA) where: Base-Base interactions energy: -359.412 where: short stacking energy: -141.729 Base-Backbone interact. energy: -2.469 local terms energy: -139.820238 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -42.369 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -627.098452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.098452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.659585 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.432 local terms energy: -191.336010 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -55.184 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -618.577356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.577356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.609672 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -190.059 Base-Backbone interact. energy: -0.344 local terms energy: -174.302774 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -609.375615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.375615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.584345 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -180.618 Base-Backbone interact. energy: -0.887 local terms energy: -183.114743 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -589.422134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.422134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.979147 (E_RNA) where: Base-Base interactions energy: -417.450 where: short stacking energy: -172.725 Base-Backbone interact. energy: -0.600 local terms energy: -171.929495 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -580.773604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.773604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.104679 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.904 local terms energy: -172.559256 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. 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: -580.450950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.450950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.259709 (E_RNA) where: Base-Base interactions energy: -410.324 where: short stacking energy: -175.178 Base-Backbone interact. energy: -1.813 local terms energy: -170.123603 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -53.067 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: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -559.680316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.680316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.948204 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -172.940 Base-Backbone interact. energy: -0.002 local terms energy: -164.711914 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -55.536 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -526.027027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.027027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.892142 (E_RNA) where: Base-Base interactions energy: -371.807 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.814 local terms energy: -155.271255 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -51.401 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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -522.535565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.535565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.736112 (E_RNA) where: Base-Base interactions energy: -369.891 where: short stacking energy: -148.612 Base-Backbone interact. energy: -0.477 local terms energy: -153.367774 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -519.203745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.203745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.652454 (E_RNA) where: Base-Base interactions energy: -364.101 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.037 local terms energy: -156.514941 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -630.947702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.947702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.097059 (E_RNA) where: Base-Base interactions energy: -437.757 where: short stacking energy: -194.968 Base-Backbone interact. energy: -0.981 local terms energy: -192.358764 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -55.561 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -624.652752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.652752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.288591 (E_RNA) where: Base-Base interactions energy: -442.266 where: short stacking energy: -186.465 Base-Backbone interact. energy: -0.048 local terms energy: -184.974737 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -55.197 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -592.918009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.918009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273317 (E_RNA) where: Base-Base interactions energy: -418.819 where: short stacking energy: -186.500 Base-Backbone interact. energy: -0.043 local terms energy: -179.411874 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: 5.355 (S_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: 300 Temperature: 1.050000 Total energy: -591.014812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.014812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661208 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -177.036 Base-Backbone interact. energy: -1.085 local terms energy: -173.271870 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -586.406300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.406300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.857350 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -175.498 Base-Backbone interact. energy: -0.641 local terms energy: -164.935797 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -54.099 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: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -586.839820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.839820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452621 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.185 local terms energy: -172.104361 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -54.304 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: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -551.610817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.610817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.120138 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.445 local terms energy: -153.820318 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -52.672 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -498.945183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.945183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.887919 (E_RNA) where: Base-Base interactions energy: -350.075 where: short stacking energy: -140.329 Base-Backbone interact. energy: 0.465 local terms energy: -151.278137 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -538.242156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.242156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803366 (E_RNA) where: Base-Base interactions energy: -387.892 where: short stacking energy: -150.408 Base-Backbone interact. energy: -1.493 local terms energy: -150.417791 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -499.834121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.834121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.968890 (E_RNA) where: Base-Base interactions energy: -351.665 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.337 local terms energy: -148.967096 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -623.398340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.398340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.779844 (E_RNA) where: Base-Base interactions energy: -441.969 where: short stacking energy: -195.196 Base-Backbone interact. energy: 3.243 local terms energy: -186.053475 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -53.795 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: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -614.672011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.672011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.070090 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -183.663 Base-Backbone interact. energy: -1.000 local terms energy: -184.425631 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -602.043048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.043048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.221330 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -179.882 Base-Backbone interact. energy: -0.441 local terms energy: -196.112385 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 6.178 (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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -605.945213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.945213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080954 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -187.567 Base-Backbone interact. energy: -1.568 local terms energy: -177.551259 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -56.682 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -586.850250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871424 (E_RNA) where: Base-Base interactions energy: -412.909 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.182 local terms energy: -174.780410 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -548.837862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.837862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.590394 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -165.262 Base-Backbone interact. energy: -1.393 local terms energy: -156.638440 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -48.133 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: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -576.417446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.417446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.161408 (E_RNA) where: Base-Base interactions energy: -403.061 where: short stacking energy: -177.828 Base-Backbone interact. energy: -0.418 local terms energy: -174.681856 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -553.909801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.909801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.305307 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.333 local terms energy: -154.995041 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -498.601984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.601984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.185416 (E_RNA) where: Base-Base interactions energy: -354.492 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.648 local terms energy: -146.044968 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -498.094492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.094492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.324475 (E_RNA) where: Base-Base interactions energy: -362.393 where: short stacking energy: -140.079 Base-Backbone interact. energy: -0.749 local terms energy: -137.182899 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -2.419 tors. eta vs tors. theta energy: -48.035 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: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -626.291231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.291231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.976951 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -175.404 Base-Backbone interact. energy: 0.552 local terms energy: -191.676435 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -57.133 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: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -620.441008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.441008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.443393 (E_RNA) where: Base-Base interactions energy: -441.596 where: short stacking energy: -186.617 Base-Backbone interact. energy: -0.761 local terms energy: -179.086049 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -52.567 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -601.775159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.217090 (E_RNA) where: Base-Base interactions energy: -423.422 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.698 local terms energy: -179.096924 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -579.453568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.453568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192009 (E_RNA) where: Base-Base interactions energy: -413.093 where: short stacking energy: -176.549 Base-Backbone interact. energy: -0.695 local terms energy: -169.403191 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -554.521352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.521352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.032334 (E_RNA) where: Base-Base interactions energy: -389.059 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.614 local terms energy: -165.359129 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -577.726336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.726336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.198374 (E_RNA) where: Base-Base interactions energy: -413.777 where: short stacking energy: -174.532 Base-Backbone interact. energy: -0.584 local terms energy: -164.837226 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -584.593340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648157 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.398 local terms energy: -170.405671 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -559.205877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.205877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.599317 (E_RNA) where: Base-Base interactions energy: -391.477 where: short stacking energy: -155.622 Base-Backbone interact. energy: -0.214 local terms energy: -169.908547 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -521.749397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.749397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.748508 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -146.873 Base-Backbone interact. energy: -0.207 local terms energy: -148.951549 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 1.999 (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: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -468.674574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.674574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.304170 (E_RNA) where: Base-Base interactions energy: -352.188 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.591 local terms energy: -116.525443 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -618.176255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.176255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.347082 (E_RNA) where: Base-Base interactions energy: -424.790 where: short stacking energy: -182.239 Base-Backbone interact. energy: 1.082 local terms energy: -196.639455 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -54.906 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: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -615.789261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.789261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.691796 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -186.464 Base-Backbone interact. energy: 0.299 local terms energy: -186.503751 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -603.900392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.900392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.738026 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -182.635 Base-Backbone interact. energy: -0.012 local terms energy: -179.122759 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -55.019 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: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -583.127581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.127581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.462276 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -178.309 Base-Backbone interact. energy: -0.656 local terms energy: -181.631075 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -545.197262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.197262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.735942 (E_RNA) where: Base-Base interactions energy: -379.761 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.935 local terms energy: -166.039479 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -581.549173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.036711 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.660 local terms energy: -170.958443 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -567.126017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.837793 (E_RNA) where: Base-Base interactions energy: -399.013 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.439 local terms energy: -169.384876 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -53.774 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -559.208027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.208027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.327851 (E_RNA) where: Base-Base interactions energy: -390.643 where: short stacking energy: -152.310 Base-Backbone interact. energy: 1.775 local terms energy: -172.459976 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -503.178660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.178660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.651078 (E_RNA) where: Base-Base interactions energy: -362.728 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.764 local terms energy: -141.158952 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -496.409233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.409233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.281782 (E_RNA) where: Base-Base interactions energy: -356.612 where: short stacking energy: -147.133 Base-Backbone interact. energy: 0.042 local terms energy: -141.711577 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -622.463165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.463165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.883305 (E_RNA) where: Base-Base interactions energy: -440.372 where: short stacking energy: -182.795 Base-Backbone interact. energy: -0.009 local terms energy: -183.502545 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -54.135 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: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -623.217504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.217504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.844980 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -181.574 Base-Backbone interact. energy: -1.899 local terms energy: -183.998307 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -54.900 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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -599.467342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.467342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.645956 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -177.566 Base-Backbone interact. energy: -0.601 local terms energy: -183.287163 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -54.826 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -602.178291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.178291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.235330 (E_RNA) where: Base-Base interactions energy: -430.163 where: short stacking energy: -189.480 Base-Backbone interact. energy: -0.065 local terms energy: -173.007544 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -56.157 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: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -586.682389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.682389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501351 (E_RNA) where: Base-Base interactions energy: -417.727 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.631 local terms energy: -170.143608 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -49.495 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: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -548.974967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.974967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558346 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -152.736 Base-Backbone interact. energy: 0.687 local terms energy: -156.497432 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -559.990215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.990215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.304493 (E_RNA) where: Base-Base interactions energy: -405.430 where: short stacking energy: -166.839 Base-Backbone interact. energy: 0.194 local terms energy: -157.067679 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -46.628 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: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -550.971728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.971728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.518368 (E_RNA) where: Base-Base interactions energy: -379.654 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.798 local terms energy: -171.066546 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -51.990 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: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -529.415945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.415945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.900392 (E_RNA) where: Base-Base interactions energy: -374.923 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.065 local terms energy: -156.911691 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -50.091 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: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -495.719346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.719346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.684808 (E_RNA) where: Base-Base interactions energy: -353.985 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.868 local terms energy: -143.831905 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -45.949 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -627.666505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.666505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.397215 (E_RNA) where: Base-Base interactions energy: -439.265 where: short stacking energy: -194.866 Base-Backbone interact. energy: -0.796 local terms energy: -189.336503 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -56.043 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: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -619.821952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.821952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.984546 (E_RNA) where: Base-Base interactions energy: -439.653 where: short stacking energy: -191.333 Base-Backbone interact. energy: -0.130 local terms energy: -181.202340 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -606.450120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.450120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.103065 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -176.230 Base-Backbone interact. energy: -0.335 local terms energy: -178.157738 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -54.741 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -602.431121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.431121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.747892 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -179.168 Base-Backbone interact. energy: -0.974 local terms energy: -187.442602 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -55.806 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: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -573.689908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.689908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.030855 (E_RNA) where: Base-Base interactions energy: -422.275 where: short stacking energy: -179.437 Base-Backbone interact. energy: -0.722 local terms energy: -152.034364 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -575.570372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.570372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146995 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -179.563 Base-Backbone interact. energy: -0.143 local terms energy: -152.228735 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -558.533360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.533360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846369 (E_RNA) where: Base-Base interactions energy: -393.890 where: short stacking energy: -176.584 Base-Backbone interact. energy: -0.002 local terms energy: -166.954653 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 2.313 (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: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -535.856242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.153059 (E_RNA) where: Base-Base interactions energy: -373.788 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.169 local terms energy: -162.196028 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -521.351932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.351932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.475909 (E_RNA) where: Base-Base interactions energy: -375.237 where: short stacking energy: -164.216 Base-Backbone interact. energy: 0.292 local terms energy: -148.531525 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -527.626038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.626038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.493414 (E_RNA) where: Base-Base interactions energy: -359.012 where: short stacking energy: -143.644 Base-Backbone interact. energy: 0.175 local terms energy: -171.656580 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 2.867 (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: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -630.194768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.194768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.647758 (E_RNA) where: Base-Base interactions energy: -445.164 where: short stacking energy: -191.857 Base-Backbone interact. energy: -1.257 local terms energy: -185.227074 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -56.570 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -612.381087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.381087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.913932 (E_RNA) where: Base-Base interactions energy: -445.568 where: short stacking energy: -183.534 Base-Backbone interact. energy: -0.634 local terms energy: -168.711995 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -592.715289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.715289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524407 (E_RNA) where: Base-Base interactions energy: -414.751 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.335 local terms energy: -180.438748 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -609.763740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.763740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.504488 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -185.456 Base-Backbone interact. energy: -0.164 local terms energy: -171.513806 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -584.363476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.363476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.411790 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -175.172 Base-Backbone interact. energy: -0.416 local terms energy: -165.945210 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -585.176107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.266267 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.251 local terms energy: -167.086840 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -559.031289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.031289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.149621 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.027 local terms energy: -166.611501 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -51.218 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: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -545.295943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.295943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.629542 (E_RNA) where: Base-Base interactions energy: -386.623 where: short stacking energy: -152.760 Base-Backbone interact. energy: 0.883 local terms energy: -160.889703 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -49.208 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: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -524.694998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.694998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.582980 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.832 local terms energy: -155.531989 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -47.273 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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -493.038476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.038476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.233399 (E_RNA) where: Base-Base interactions energy: -352.750 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.860 local terms energy: -141.622942 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -621.288578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.288578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.634799 (E_RNA) where: Base-Base interactions energy: -447.218 where: short stacking energy: -190.873 Base-Backbone interact. energy: -1.313 local terms energy: -175.103975 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -57.601 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: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -618.281447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.281447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.661813 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -189.555 Base-Backbone interact. energy: -0.405 local terms energy: -185.671408 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -602.699004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.699004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724872 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -186.081 Base-Backbone interact. energy: -0.578 local terms energy: -171.252735 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: 3.026 (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: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -580.508425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.508425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.364243 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.528 local terms energy: -169.273196 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -584.533485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.533485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.032005 (E_RNA) where: Base-Base interactions energy: -422.824 where: short stacking energy: -175.867 Base-Backbone interact. energy: -0.330 local terms energy: -163.878130 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -561.908992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.908992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.833826 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.109 local terms energy: -164.054769 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -45.563 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: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -569.499732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.499732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.480324 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -165.798 Base-Backbone interact. energy: 0.554 local terms energy: -169.454278 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -540.476253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.476253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.346788 (E_RNA) where: Base-Base interactions energy: -382.027 where: short stacking energy: -146.839 Base-Backbone interact. energy: 2.311 local terms energy: -162.630919 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.922 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: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -534.802804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.802804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.719285 (E_RNA) where: Base-Base interactions energy: -373.255 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.235 local terms energy: -163.228418 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -468.045241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.045241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.411763 (E_RNA) where: Base-Base interactions energy: -329.038 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.145 local terms energy: -141.229611 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -40.047 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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -631.463745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.463745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.678881 (E_RNA) where: Base-Base interactions energy: -448.560 where: short stacking energy: -192.809 Base-Backbone interact. energy: -0.011 local terms energy: -185.107855 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -60.494 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: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -617.509571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.509571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.954114 (E_RNA) where: Base-Base interactions energy: -439.833 where: short stacking energy: -191.507 Base-Backbone interact. energy: -0.599 local terms energy: -179.522587 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -53.375 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -615.184676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.184676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.073684 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -186.879 Base-Backbone interact. energy: -0.111 local terms energy: -187.370921 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -57.936 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: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -590.081496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.081496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.570739 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -176.552 Base-Backbone interact. energy: -0.109 local terms energy: -167.464030 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -53.115 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: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -590.893585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554176 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.628 local terms energy: -166.301167 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -568.837000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.837000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.529675 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.513 local terms energy: -158.162920 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -547.450242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.450242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.297069 (E_RNA) where: Base-Base interactions energy: -400.877 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.554 local terms energy: -148.865296 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 2.847 (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: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -545.985085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.985085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647799 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.751 local terms energy: -156.730924 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -49.658 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: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -508.072837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.072837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.774866 (E_RNA) where: Base-Base interactions energy: -353.772 where: short stacking energy: -150.425 Base-Backbone interact. energy: -0.526 local terms energy: -156.477412 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -527.110194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.110194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.567436 (E_RNA) where: Base-Base interactions energy: -373.073 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.970 local terms energy: -153.524194 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -629.381593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.381593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.016989 (E_RNA) where: Base-Base interactions energy: -439.502 where: short stacking energy: -188.112 Base-Backbone interact. energy: -0.403 local terms energy: -191.111967 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: 1.635 (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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -612.090904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.090904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.237295 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -184.270 Base-Backbone interact. energy: 0.486 local terms energy: -179.425440 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -53.278 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: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -610.377639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.377639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.761843 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -179.416 Base-Backbone interact. energy: -0.023 local terms energy: -185.662050 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -605.318548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.318548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.470291 (E_RNA) where: Base-Base interactions energy: -422.241 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.442 local terms energy: -183.786845 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -587.885245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.885245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323024 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -188.157 Base-Backbone interact. energy: -0.082 local terms energy: -182.094062 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -59.055 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -586.161771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.445382 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -179.890 Base-Backbone interact. energy: -0.004 local terms energy: -172.357288 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 2.284 (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: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -508.193990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.193990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.284677 (E_RNA) where: Base-Base interactions energy: -359.841 where: short stacking energy: -145.256 Base-Backbone interact. energy: -0.205 local terms energy: -150.238765 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -41.847 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: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -519.077703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.077703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943437 (E_RNA) where: Base-Base interactions energy: -373.963 where: short stacking energy: -147.684 Base-Backbone interact. energy: -1.652 local terms energy: -146.328205 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -545.054581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.054581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.047326 (E_RNA) where: Base-Base interactions energy: -391.946 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.383 local terms energy: -154.718672 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -56.079 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: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -556.380727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.380727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.717293 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.605 local terms energy: -162.377428 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -55.494 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: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -625.707672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.707672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.818469 (E_RNA) where: Base-Base interactions energy: -432.421 where: short stacking energy: -180.995 Base-Backbone interact. energy: -0.893 local terms energy: -193.504518 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -60.929 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -613.082788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.082788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.876458 (E_RNA) where: Base-Base interactions energy: -437.821 where: short stacking energy: -184.454 Base-Backbone interact. energy: -0.906 local terms energy: -176.150053 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -56.267 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: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -632.365925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.365925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.763173 (E_RNA) where: Base-Base interactions energy: -445.445 where: short stacking energy: -188.057 Base-Backbone interact. energy: -0.676 local terms energy: -187.641946 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -55.662 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: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -592.227895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.227895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.029113 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -184.213 Base-Backbone interact. energy: -0.010 local terms energy: -159.723016 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -587.401941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.401941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408472 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -180.318 Base-Backbone interact. energy: -0.006 local terms energy: -168.829431 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: 2.007 (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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -588.324732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.324732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.165953 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -175.790 Base-Backbone interact. energy: -0.345 local terms energy: -173.774894 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -56.908 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: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -543.047258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.047258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.907613 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -151.628 Base-Backbone interact. energy: 1.629 local terms energy: -144.473725 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 2.860 (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: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -540.591872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.591872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.127632 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.786 local terms energy: -159.577495 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -546.441957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.441957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.521405 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -178.428 Base-Backbone interact. energy: -0.062 local terms energy: -152.862452 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -502.880570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.880570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.562883 (E_RNA) where: Base-Base interactions energy: -356.051 where: short stacking energy: -140.693 Base-Backbone interact. energy: 2.048 local terms energy: -150.559788 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -628.217363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.217363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.534112 (E_RNA) where: Base-Base interactions energy: -448.887 where: short stacking energy: -191.842 Base-Backbone interact. energy: 0.648 local terms energy: -182.295098 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -56.326 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: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -619.170543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.170543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.759994 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -188.020 Base-Backbone interact. energy: -0.308 local terms energy: -179.414717 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -54.362 Dist. restrs. and SS energy: 2.589 (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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -602.570941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.570941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.420199 (E_RNA) where: Base-Base interactions energy: -422.915 where: short stacking energy: -189.397 Base-Backbone interact. energy: -0.002 local terms energy: -181.502889 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -606.428752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.428752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.852405 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.714 local terms energy: -190.661339 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -580.835773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690712 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -184.447 Base-Backbone interact. energy: -0.417 local terms energy: -168.422670 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.695 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: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -553.481732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.481732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.853045 (E_RNA) where: Base-Base interactions energy: -396.173 where: short stacking energy: -159.544 Base-Backbone interact. energy: -1.018 local terms energy: -158.661710 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -570.755243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.755243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616700 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.426 local terms energy: -167.538414 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -52.406 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -522.814992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.814992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.167827 (E_RNA) where: Base-Base interactions energy: -362.186 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.209 local terms energy: -161.772916 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -500.370475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.370475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.335020 (E_RNA) where: Base-Base interactions energy: -357.905 where: short stacking energy: -152.086 Base-Backbone interact. energy: -0.126 local terms energy: -145.304066 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -44.556 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: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -477.348698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.348698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.958045 (E_RNA) where: Base-Base interactions energy: -332.451 where: short stacking energy: -140.948 Base-Backbone interact. energy: 0.035 local terms energy: -147.542511 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -618.770584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.770584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.242613 (E_RNA) where: Base-Base interactions energy: -446.805 where: short stacking energy: -189.641 Base-Backbone interact. energy: -0.020 local terms energy: -174.417686 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -54.765 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -609.064262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.064262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.268783 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.343 local terms energy: -181.089577 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -56.562 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -608.166787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.166787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.041942 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -188.512 Base-Backbone interact. energy: -0.414 local terms energy: -175.236241 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -56.877 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: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -598.618245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.618245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.314336 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -180.612 Base-Backbone interact. energy: 3.887 local terms energy: -186.907710 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -581.293852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.293852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.655645 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.093 local terms energy: -166.374302 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -579.120706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.120706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.846476 (E_RNA) where: Base-Base interactions energy: -403.353 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.049 local terms energy: -176.444521 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -54.871 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: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -541.202332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.202332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.138765 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -162.178 Base-Backbone interact. energy: -1.195 local terms energy: -166.395672 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -572.244955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788670 (E_RNA) where: Base-Base interactions energy: -399.072 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.306 local terms energy: -174.410285 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -54.484 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: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -548.807388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.807388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.545937 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.675 local terms energy: -156.149118 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -496.226533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.226533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.084821 (E_RNA) where: Base-Base interactions energy: -355.591 where: short stacking energy: -149.651 Base-Backbone interact. energy: -0.228 local terms energy: -142.265406 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -43.563 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: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -619.895218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.895218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.870205 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -176.672 Base-Backbone interact. energy: -0.684 local terms energy: -187.229230 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -54.207 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: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -620.324279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.324279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.344309 (E_RNA) where: Base-Base interactions energy: -434.310 where: short stacking energy: -182.428 Base-Backbone interact. energy: -0.192 local terms energy: -186.842580 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -57.309 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: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -613.921686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.921686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.501061 (E_RNA) where: Base-Base interactions energy: -437.150 where: short stacking energy: -182.562 Base-Backbone interact. energy: -1.062 local terms energy: -177.289051 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -585.037496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.037496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393233 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -171.716 Base-Backbone interact. energy: -1.369 local terms energy: -166.829848 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 1.356 (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: 313 Temperature: 1.100000 Total energy: -596.030547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.371808 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -182.621 Base-Backbone interact. energy: -0.975 local terms energy: -172.982397 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -584.450163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.450163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.371745 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -175.032 Base-Backbone interact. energy: -0.230 local terms energy: -167.750166 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -56.412 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: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -531.312316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.312316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.864042 (E_RNA) where: Base-Base interactions energy: -377.645 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.703 local terms energy: -154.516156 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -553.242552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.242552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.200854 (E_RNA) where: Base-Base interactions energy: -386.594 where: short stacking energy: -173.753 Base-Backbone interact. energy: -0.683 local terms energy: -168.924466 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 2.958 (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: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -546.579683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.579683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.299721 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.228 local terms energy: -154.158251 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -483.047427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.047427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.297448 (E_RNA) where: Base-Base interactions energy: -343.507 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.367 local terms energy: -142.423574 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 3.250 (S_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: 314 Temperature: 0.900000 Total energy: -631.077878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.077878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.271242 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -189.461 Base-Backbone interact. energy: -0.906 local terms energy: -190.686432 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -57.257 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -613.136293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.136293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.320887 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -188.564 Base-Backbone interact. energy: 0.002 local terms energy: -179.994677 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -54.825 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -594.987547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.987547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.167581 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -179.955 Base-Backbone interact. energy: -1.243 local terms energy: -170.145020 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -51.732 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -596.583415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.583415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.596111 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -182.787 Base-Backbone interact. energy: -0.526 local terms energy: -173.776759 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -604.854053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.854053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.957133 (E_RNA) where: Base-Base interactions energy: -439.693 where: short stacking energy: -189.575 Base-Backbone interact. energy: -0.328 local terms energy: -166.936540 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -55.312 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -574.835239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.835239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.309133 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -175.028 Base-Backbone interact. energy: -0.176 local terms energy: -173.080767 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -569.469372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.469372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.101410 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -183.826 Base-Backbone interact. energy: -0.014 local terms energy: -155.340304 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -55.725 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -518.586926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.586926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.794933 (E_RNA) where: Base-Base interactions energy: -369.694 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.379 local terms energy: -151.722216 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -524.221346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.221346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.413837 (E_RNA) where: Base-Base interactions energy: -369.133 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.183 local terms energy: -156.097209 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -520.268182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.268182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.742601 (E_RNA) where: Base-Base interactions energy: -357.492 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.032 local terms energy: -163.218491 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -615.970630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.970630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.288496 (E_RNA) where: Base-Base interactions energy: -433.822 where: short stacking energy: -185.533 Base-Backbone interact. energy: -0.080 local terms energy: -182.386099 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -57.575 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -612.257833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.257833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.249460 (E_RNA) where: Base-Base interactions energy: -437.662 where: short stacking energy: -183.883 Base-Backbone interact. energy: -0.003 local terms energy: -176.584110 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -593.612591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.612591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.162684 (E_RNA) where: Base-Base interactions energy: -440.944 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.773 local terms energy: -154.445876 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -599.759936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.759936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.986064 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -176.632 Base-Backbone interact. energy: -0.918 local terms energy: -170.437577 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -583.484670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.484670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.117449 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -176.789 Base-Backbone interact. energy: -0.654 local terms energy: -171.875461 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -54.745 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: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -581.611673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.611673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.629641 (E_RNA) where: Base-Base interactions energy: -401.868 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.498 local terms energy: -181.263820 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -54.251 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -569.367290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.367290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.635716 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.020 local terms energy: -167.808649 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -562.963171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.928509 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.530 local terms energy: -168.201048 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -57.351 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -504.704182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.704182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.853386 (E_RNA) where: Base-Base interactions energy: -362.061 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.306 local terms energy: -144.486628 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -506.034981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.034981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.086664 (E_RNA) where: Base-Base interactions energy: -371.053 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.004 local terms energy: -137.029092 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -48.604 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: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -617.623379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.623379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.372565 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -194.439 Base-Backbone interact. energy: -0.008 local terms energy: -180.395274 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -55.565 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: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -618.214995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.214995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.726889 (E_RNA) where: Base-Base interactions energy: -439.191 where: short stacking energy: -191.530 Base-Backbone interact. energy: -0.173 local terms energy: -179.362445 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -608.779841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.779841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.343314 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -182.852 Base-Backbone interact. energy: -0.498 local terms energy: -181.832438 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -573.596621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.596621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.112492 (E_RNA) where: Base-Base interactions energy: -408.898 where: short stacking energy: -173.474 Base-Backbone interact. energy: -0.021 local terms energy: -167.193946 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -588.653871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.653871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.212644 (E_RNA) where: Base-Base interactions energy: -414.191 where: short stacking energy: -171.460 Base-Backbone interact. energy: -1.424 local terms energy: -174.597411 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -56.770 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: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -575.205841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.205841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.059082 (E_RNA) where: Base-Base interactions energy: -412.499 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.119 local terms energy: -164.441016 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -54.500 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -541.732264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.732264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.365208 (E_RNA) where: Base-Base interactions energy: -390.790 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.456 local terms energy: -153.118807 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -554.148455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.148455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.524434 (E_RNA) where: Base-Base interactions energy: -382.049 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.002 local terms energy: -175.473033 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -503.301832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.301832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.424737 (E_RNA) where: Base-Base interactions energy: -368.586 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.403 local terms energy: -136.435224 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -505.435044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.435044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.441825 (E_RNA) where: Base-Base interactions energy: -364.272 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.127 local terms energy: -142.043129 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -620.398412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.398412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.196780 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -182.734 Base-Backbone interact. energy: -0.729 local terms energy: -189.926933 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -56.197 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -630.813793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.813793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.870524 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -191.762 Base-Backbone interact. energy: -0.467 local terms energy: -199.665849 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -59.622 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: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -607.438327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.438327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.812869 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -188.648 Base-Backbone interact. energy: -2.176 local terms energy: -177.238707 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -592.584890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.584890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336252 (E_RNA) where: Base-Base interactions energy: -413.309 where: short stacking energy: -178.101 Base-Backbone interact. energy: -0.221 local terms energy: -180.806331 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -575.263592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.263592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.185021 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -163.632 Base-Backbone interact. energy: -1.400 local terms energy: -170.701793 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -53.470 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: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -587.395105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.395105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.705360 (E_RNA) where: Base-Base interactions energy: -408.520 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.538 local terms energy: -180.647223 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -558.592918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.592918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.834287 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.246 local terms energy: -147.437915 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -562.321316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.321316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.736483 (E_RNA) where: Base-Base interactions energy: -402.165 where: short stacking energy: -175.325 Base-Backbone interact. energy: -0.365 local terms energy: -163.206431 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -490.474521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.474521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.685166 (E_RNA) where: Base-Base interactions energy: -362.430 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.939 local terms energy: -130.315616 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -498.525647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.525647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.762057 (E_RNA) where: Base-Base interactions energy: -363.440 where: short stacking energy: -160.722 Base-Backbone interact. energy: 2.590 local terms energy: -139.912115 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 2.236 (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: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -624.464620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.464620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.093577 (E_RNA) where: Base-Base interactions energy: -445.820 where: short stacking energy: -190.239 Base-Backbone interact. energy: -0.139 local terms energy: -179.134456 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -54.672 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -618.242405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.242405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.162956 (E_RNA) where: Base-Base interactions energy: -454.605 where: short stacking energy: -186.831 Base-Backbone interact. energy: -0.607 local terms energy: -164.951422 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -53.397 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: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -613.174565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.174565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.533709 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -185.613 Base-Backbone interact. energy: -0.108 local terms energy: -179.700400 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -56.372 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -595.851194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.851194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.734006 (E_RNA) where: Base-Base interactions energy: -407.649 where: short stacking energy: -189.792 Base-Backbone interact. energy: -0.303 local terms energy: -189.781633 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -57.562 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: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -588.888627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.888627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.220992 (E_RNA) where: Base-Base interactions energy: -422.383 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.287 local terms energy: -167.551499 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.964 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -578.305056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.305056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.814290 (E_RNA) where: Base-Base interactions energy: -406.282 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.004 local terms energy: -173.528689 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -54.198 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -562.554128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.978306 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -157.578 Base-Backbone interact. energy: 0.802 local terms energy: -157.428974 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -546.900071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.900071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.439742 (E_RNA) where: Base-Base interactions energy: -397.279 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.284 local terms energy: -149.876940 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -537.667386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.667386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.571114 (E_RNA) where: Base-Base interactions energy: -373.669 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.004 local terms energy: -166.898018 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -493.457646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.457646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.764882 (E_RNA) where: Base-Base interactions energy: -351.579 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.682 local terms energy: -143.503516 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -624.998481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.998481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.273321 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.706 local terms energy: -192.576904 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -57.320 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -624.803926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.803926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.402877 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -184.928 Base-Backbone interact. energy: -0.797 local terms energy: -200.772136 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -57.096 Dist. restrs. and SS energy: 1.599 (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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -602.356683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.505012 (E_RNA) where: Base-Base interactions energy: -435.045 where: short stacking energy: -186.175 Base-Backbone interact. energy: -0.298 local terms energy: -169.162425 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -598.811060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.487778 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -175.825 Base-Backbone interact. energy: -0.001 local terms energy: -180.084145 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -53.701 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: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -565.739095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.739095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.429035 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.210 local terms energy: -157.797281 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -591.425355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.425355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998005 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -177.442 Base-Backbone interact. energy: -0.168 local terms energy: -164.191384 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -54.886 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -576.357973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.357973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.979666 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -176.469 Base-Backbone interact. energy: -0.611 local terms energy: -162.903735 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -536.443080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.443080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.658693 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.431 local terms energy: -141.751970 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -531.111590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.111590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.643715 (E_RNA) where: Base-Base interactions energy: -379.161 where: short stacking energy: -157.462 Base-Backbone interact. energy: -1.245 local terms energy: -152.237798 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -48.160 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -500.141827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.141827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.202324 (E_RNA) where: Base-Base interactions energy: -358.243 where: short stacking energy: -137.183 Base-Backbone interact. energy: -0.225 local terms energy: -144.733899 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -39.332 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: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -617.323261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.323261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.908167 (E_RNA) where: Base-Base interactions energy: -439.986 where: short stacking energy: -184.285 Base-Backbone interact. energy: 2.507 local terms energy: -181.428645 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -55.804 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -614.619056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.619056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.749456 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -182.580 Base-Backbone interact. energy: -0.220 local terms energy: -187.707168 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -611.784703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.784703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.265245 (E_RNA) where: Base-Base interactions energy: -443.114 where: short stacking energy: -184.217 Base-Backbone interact. energy: -1.421 local terms energy: -168.730270 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -56.101 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -584.288574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.066343 (E_RNA) where: Base-Base interactions energy: -418.625 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.593 local terms energy: -166.847662 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -587.790985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.790985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690122 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -179.943 Base-Backbone interact. energy: -0.032 local terms energy: -164.032373 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -565.671036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.671036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.104099 (E_RNA) where: Base-Base interactions energy: -409.879 where: short stacking energy: -184.657 Base-Backbone interact. energy: -0.099 local terms energy: -160.125826 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -558.523398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.523398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.650857 (E_RNA) where: Base-Base interactions energy: -398.624 where: short stacking energy: -175.732 Base-Backbone interact. energy: -0.184 local terms energy: -160.843194 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -58.946 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: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -562.364452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.364452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.014050 (E_RNA) where: Base-Base interactions energy: -390.679 where: short stacking energy: -177.738 Base-Backbone interact. energy: -1.365 local terms energy: -171.969399 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -54.233 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -539.026036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.026036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.070965 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.207 local terms energy: -158.059246 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -41.932 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: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -475.696313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.696313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.940553 (E_RNA) where: Base-Base interactions energy: -334.881 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.880 local terms energy: -142.179601 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -40.873 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -625.450879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.450879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.328498 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -193.912 Base-Backbone interact. energy: -1.760 local terms energy: -188.904127 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -56.744 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: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -615.819371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.819371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.322973 (E_RNA) where: Base-Base interactions energy: -438.559 where: short stacking energy: -190.007 Base-Backbone interact. energy: -0.723 local terms energy: -178.040917 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -55.604 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -605.967626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.967626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.021085 (E_RNA) where: Base-Base interactions energy: -432.663 where: short stacking energy: -182.866 Base-Backbone interact. energy: 2.223 local terms energy: -177.580592 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -579.406428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.886620 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -176.121 Base-Backbone interact. energy: -0.254 local terms energy: -166.818360 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -53.876 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: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -599.593369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.593369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.660537 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.720 local terms energy: -178.317827 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -54.156 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -577.487618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.487618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.341837 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.896 local terms energy: -177.606738 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -58.270 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -567.595214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.595214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.036815 (E_RNA) where: Base-Base interactions energy: -420.730 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.550 local terms energy: -147.757705 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -50.335 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -548.587127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.587127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.492632 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.712 local terms energy: -156.482574 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -563.542115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.816091 (E_RNA) where: Base-Base interactions energy: -403.051 where: short stacking energy: -182.118 Base-Backbone interact. energy: -0.816 local terms energy: -160.949081 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -504.480331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.480331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.799209 (E_RNA) where: Base-Base interactions energy: -356.043 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.046 local terms energy: -150.710222 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -45.175 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: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -622.354761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.354761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.006601 (E_RNA) where: Base-Base interactions energy: -438.733 where: short stacking energy: -189.206 Base-Backbone interact. energy: -0.037 local terms energy: -185.236332 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -609.437346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.437346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.093319 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -185.510 Base-Backbone interact. energy: -1.669 local terms energy: -189.188979 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -57.721 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -602.144420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.144420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.692711 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -187.898 Base-Backbone interact. energy: -0.441 local terms energy: -174.604770 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -53.261 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -580.710377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.710377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672548 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.951 local terms energy: -172.410822 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.962 (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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -573.960086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.960086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.976969 (E_RNA) where: Base-Base interactions energy: -404.821 where: short stacking energy: -178.962 Base-Backbone interact. energy: -1.305 local terms energy: -173.851223 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -581.290053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.290053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777055 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -168.396 Base-Backbone interact. energy: -1.218 local terms energy: -175.611435 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -542.053743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.053743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.920805 (E_RNA) where: Base-Base interactions energy: -383.830 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.209 local terms energy: -160.881230 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -58.575 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -538.036454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120469 (E_RNA) where: Base-Base interactions energy: -388.800 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.582 local terms energy: -151.738967 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 3.084 (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: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -557.330579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.330579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.860363 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.013 local terms energy: -166.204270 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -500.704374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.704374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.040313 (E_RNA) where: Base-Base interactions energy: -356.675 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.293 local terms energy: -145.072249 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -618.161335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.161335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.378809 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -178.768 Base-Backbone interact. energy: -0.693 local terms energy: -187.119474 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -57.521 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: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -615.029581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.029581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.143878 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.087 local terms energy: -188.227338 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -52.417 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: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -611.548370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.548370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.346914 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -179.130 Base-Backbone interact. energy: 0.434 local terms energy: -184.618276 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -57.109 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -595.755363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.734215 (E_RNA) where: Base-Base interactions energy: -418.780 where: short stacking energy: -186.263 Base-Backbone interact. energy: 2.144 local terms energy: -184.098658 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -58.108 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: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -598.181844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.181844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.087598 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -183.689 Base-Backbone interact. energy: -0.418 local terms energy: -169.684599 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -581.802169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.802169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.821010 (E_RNA) where: Base-Base interactions energy: -407.952 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.007 local terms energy: -175.861897 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -570.587056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.587056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.010439 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -177.964 Base-Backbone interact. energy: -0.186 local terms energy: -159.035664 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -54.199 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -555.019241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.019241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.024101 (E_RNA) where: Base-Base interactions energy: -399.950 where: short stacking energy: -165.410 Base-Backbone interact. energy: -1.371 local terms energy: -156.702401 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -550.491768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.491768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.736826 (E_RNA) where: Base-Base interactions energy: -389.377 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.564 local terms energy: -161.796666 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -514.817808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.817808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.378047 (E_RNA) where: Base-Base interactions energy: -358.700 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.171 local terms energy: -157.507462 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -612.693242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.693242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.062084 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -196.429 Base-Backbone interact. energy: -0.297 local terms energy: -175.007096 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -57.710 Dist. restrs. and SS energy: 3.369 (S_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: 324 Temperature: 0.950000 Total energy: -621.230939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.230939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.982561 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -187.741 Base-Backbone interact. energy: -0.303 local terms energy: -187.671952 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -56.239 Dist. restrs. and SS energy: 1.752 (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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -609.331442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.331442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.705867 (E_RNA) where: Base-Base interactions energy: -429.001 where: short stacking energy: -192.281 Base-Backbone interact. energy: -0.539 local terms energy: -181.166807 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -591.635524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.635524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.267974 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -180.591 Base-Backbone interact. energy: -0.439 local terms energy: -174.172011 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -600.558306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.558306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.717677 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -189.208 Base-Backbone interact. energy: -0.006 local terms energy: -172.278444 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -54.841 Dist. restrs. and SS energy: 2.159 (S_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: 324 Temperature: 1.150000 Total energy: -572.737345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.737345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645328 (E_RNA) where: Base-Base interactions energy: -406.556 where: short stacking energy: -180.152 Base-Backbone interact. energy: 0.086 local terms energy: -168.175764 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -57.116 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: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -561.076617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.076617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.305444 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.872 local terms energy: -155.724927 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -52.024 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -560.403058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.403058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.446650 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.005 local terms energy: -161.262839 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -500.024199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.024199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.729043 (E_RNA) where: Base-Base interactions energy: -348.123 where: short stacking energy: -142.424 Base-Backbone interact. energy: 0.858 local terms energy: -155.463720 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -544.229388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.229388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.158914 (E_RNA) where: Base-Base interactions energy: -383.473 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.269 local terms energy: -161.417395 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -619.858118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.858118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.181363 (E_RNA) where: Base-Base interactions energy: -445.776 where: short stacking energy: -191.631 Base-Backbone interact. energy: -0.806 local terms energy: -174.599242 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -611.333702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.333702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.889043 (E_RNA) where: Base-Base interactions energy: -422.139 where: short stacking energy: -185.838 Base-Backbone interact. energy: -0.708 local terms energy: -190.042197 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -607.350844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.350844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.789422 (E_RNA) where: Base-Base interactions energy: -433.899 where: short stacking energy: -181.336 Base-Backbone interact. energy: 1.582 local terms energy: -177.472079 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 2.439 (S_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: 325 Temperature: 1.050000 Total energy: -596.451819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.074166 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.289 local terms energy: -175.170510 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -56.691 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -576.066362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.066362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.800387 (E_RNA) where: Base-Base interactions energy: -407.594 where: short stacking energy: -179.771 Base-Backbone interact. energy: -0.316 local terms energy: -173.890953 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -575.484904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.484904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.084224 (E_RNA) where: Base-Base interactions energy: -407.521 where: short stacking energy: -175.352 Base-Backbone interact. energy: -0.884 local terms energy: -167.679469 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -552.951621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.951621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.418830 (E_RNA) where: Base-Base interactions energy: -394.700 where: short stacking energy: -166.188 Base-Backbone interact. energy: -1.191 local terms energy: -159.527006 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -554.783505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.783505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.962256 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.736 local terms energy: -150.705216 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -48.803 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: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -508.216363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.216363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.293814 (E_RNA) where: Base-Base interactions energy: -356.767 where: short stacking energy: -156.630 Base-Backbone interact. energy: 0.725 local terms energy: -154.252063 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 2.077 (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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -494.160198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.160198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.441216 (E_RNA) where: Base-Base interactions energy: -349.096 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.926 local terms energy: -147.419003 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -634.325629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.325629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.592053 (E_RNA) where: Base-Base interactions energy: -452.644 where: short stacking energy: -191.092 Base-Backbone interact. energy: -1.108 local terms energy: -182.839764 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -56.181 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: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -621.358469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.358469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.254146 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -184.385 Base-Backbone interact. energy: -0.246 local terms energy: -183.036989 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -54.862 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -600.883153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.392256 (E_RNA) where: Base-Base interactions energy: -430.450 where: short stacking energy: -183.024 Base-Backbone interact. energy: -0.017 local terms energy: -171.924769 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -598.252572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.252572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.952900 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -181.452 Base-Backbone interact. energy: -0.323 local terms energy: -176.091383 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -574.873342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.081466 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -183.869 Base-Backbone interact. energy: -0.438 local terms energy: -171.073382 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -57.694 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: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -555.700565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.700565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.810226 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.107 local terms energy: -159.570721 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -57.234 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: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -586.488075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.488075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.603634 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -192.186 Base-Backbone interact. energy: 0.117 local terms energy: -167.757931 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -542.817743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.817743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.755396 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.888 local terms energy: -148.538734 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -550.592841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.409537 (E_RNA) where: Base-Base interactions energy: -396.309 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.047 local terms energy: -156.053389 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -51.752 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -499.058926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.058926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.870545 (E_RNA) where: Base-Base interactions energy: -365.703 where: short stacking energy: -154.670 Base-Backbone interact. energy: -1.099 local terms energy: -134.068583 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -41.985 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -623.670312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.670312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.985548 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -187.464 Base-Backbone interact. energy: -0.571 local terms energy: -187.241171 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -57.004 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -605.128339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.128339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.590098 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -187.368 Base-Backbone interact. energy: -0.221 local terms energy: -184.319459 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -618.487592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.487592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.865747 (E_RNA) where: Base-Base interactions energy: -431.484 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.997 local terms energy: -188.385127 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -58.120 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: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -599.912432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.321331 (E_RNA) where: Base-Base interactions energy: -419.856 where: short stacking energy: -184.338 Base-Backbone interact. energy: -1.435 local terms energy: -181.030465 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -58.112 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -597.808735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.808735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523287 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.246 local terms energy: -177.954018 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -54.705 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: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -583.056251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.056251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170884 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -176.536 Base-Backbone interact. energy: -0.121 local terms energy: -179.670505 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -573.229898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.113661 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.695 local terms energy: -160.250906 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -564.702024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.702024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.165700 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.003 local terms energy: -158.135267 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -54.536 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -526.045503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.045503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.542847 (E_RNA) where: Base-Base interactions energy: -373.482 where: short stacking energy: -155.244 Base-Backbone interact. energy: -0.158 local terms energy: -155.903059 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -472.710491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.710491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.801335 (E_RNA) where: Base-Base interactions energy: -352.240 where: short stacking energy: -147.270 Base-Backbone interact. energy: 5.818 local terms energy: -128.379308 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -35.456 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: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -621.052664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.052664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.679608 (E_RNA) where: Base-Base interactions energy: -436.471 where: short stacking energy: -186.559 Base-Backbone interact. energy: -0.717 local terms energy: -185.491275 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -607.846541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.846541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.565728 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -181.161 Base-Backbone interact. energy: -0.040 local terms energy: -182.552645 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -58.851 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -615.798417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.798417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.843021 (E_RNA) where: Base-Base interactions energy: -432.269 where: short stacking energy: -185.404 Base-Backbone interact. energy: -0.053 local terms energy: -185.521281 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -57.268 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -595.665309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.665309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.202649 (E_RNA) where: Base-Base interactions energy: -417.828 where: short stacking energy: -184.237 Base-Backbone interact. energy: -1.297 local terms energy: -179.077367 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -58.763 Dist. restrs. and SS energy: 2.537 (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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -581.422267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.052004 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -172.965 Base-Backbone interact. energy: -0.350 local terms energy: -167.486942 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -573.789524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.789524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662476 (E_RNA) where: Base-Base interactions energy: -402.974 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.819 local terms energy: -171.870204 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -555.428595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.428595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.886927 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -161.235 Base-Backbone interact. energy: 0.648 local terms energy: -159.712526 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -549.367669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.843641 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -155.759 Base-Backbone interact. energy: 1.262 local terms energy: -157.798187 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -52.765 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -521.669319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.669319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.069120 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.306 local terms energy: -142.356858 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -495.546873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.546873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.425433 (E_RNA) where: Base-Base interactions energy: -366.630 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.584 local terms energy: -129.212033 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -37.762 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -637.139485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.139485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.162795 (E_RNA) where: Base-Base interactions energy: -443.334 where: short stacking energy: -192.883 Base-Backbone interact. energy: -0.595 local terms energy: -195.234430 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -623.831043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.831043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.459832 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -184.143 Base-Backbone interact. energy: 1.214 local terms energy: -189.630975 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -56.862 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: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -617.476617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.476617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.314185 (E_RNA) where: Base-Base interactions energy: -440.420 where: short stacking energy: -187.475 Base-Backbone interact. energy: -0.207 local terms energy: -178.687425 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -58.600 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: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -598.615823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.615823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.910875 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -184.754 Base-Backbone interact. energy: 0.748 local terms energy: -168.072790 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -54.772 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: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -596.885100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.885100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.323683 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -177.224 Base-Backbone interact. energy: -0.007 local terms energy: -175.279064 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -580.619094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.619094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.164149 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -173.905 Base-Backbone interact. energy: 0.269 local terms energy: -163.359066 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -564.918864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.918864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.464572 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.747 local terms energy: -167.545242 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -55.171 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: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -555.859943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.859943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.523893 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -164.013 Base-Backbone interact. energy: -1.281 local terms energy: -160.344097 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -55.765 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: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -513.971969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.971969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.797633 (E_RNA) where: Base-Base interactions energy: -374.373 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.271 local terms energy: -141.153869 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -482.283849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.283849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.252497 (E_RNA) where: Base-Base interactions energy: -345.805 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.335 local terms energy: -140.112075 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -631.883453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.883453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.520894 (E_RNA) where: Base-Base interactions energy: -433.571 where: short stacking energy: -191.635 Base-Backbone interact. energy: -0.628 local terms energy: -199.321546 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -56.231 Dist. restrs. and SS energy: 1.637 (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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -612.973447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.973447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.900298 (E_RNA) where: Base-Base interactions energy: -434.774 where: short stacking energy: -178.940 Base-Backbone interact. energy: -0.353 local terms energy: -179.773781 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -56.186 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -607.261893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.261893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.416227 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -175.656 Base-Backbone interact. energy: 0.910 local terms energy: -189.366259 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -610.174778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.174778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.091321 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.286 local terms energy: -186.826368 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -54.999 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -592.213028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.213028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.163491 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -180.826 Base-Backbone interact. energy: -0.143 local terms energy: -166.414646 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. 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: -581.600164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052235 (E_RNA) where: Base-Base interactions energy: -410.944 where: short stacking energy: -181.802 Base-Backbone interact. energy: -0.818 local terms energy: -170.290681 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -562.972587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.972587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.446622 (E_RNA) where: Base-Base interactions energy: -392.375 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.020 local terms energy: -172.051249 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -55.389 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -545.239046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.239046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.080619 (E_RNA) where: Base-Base interactions energy: -396.368 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.040 local terms energy: -150.672766 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -49.140 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: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -531.927725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.927725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.380559 (E_RNA) where: Base-Base interactions energy: -372.328 where: short stacking energy: -149.330 Base-Backbone interact. energy: 2.816 local terms energy: -164.868705 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -45.456 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: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -489.468035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.468035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.715315 (E_RNA) where: Base-Base interactions energy: -330.970 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.279 local terms energy: -160.465656 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -634.008891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.008891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.994733 (E_RNA) where: Base-Base interactions energy: -449.054 where: short stacking energy: -192.594 Base-Backbone interact. energy: -0.607 local terms energy: -186.333785 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 1.986 (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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -611.082389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.082389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.607678 (E_RNA) where: Base-Base interactions energy: -439.432 where: short stacking energy: -191.150 Base-Backbone interact. energy: -0.531 local terms energy: -173.644271 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -598.042721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.042721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.309695 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -184.880 Base-Backbone interact. energy: -1.080 local terms energy: -173.724751 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -598.779552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.779552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.215890 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -177.172 Base-Backbone interact. energy: -0.063 local terms energy: -179.319217 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -588.601693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.601693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085634 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -179.730 Base-Backbone interact. energy: -0.855 local terms energy: -171.509909 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -579.687048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.687048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575789 (E_RNA) where: Base-Base interactions energy: -416.896 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.306 local terms energy: -164.373827 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -51.424 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: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -557.249135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.249135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.402434 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -175.335 Base-Backbone interact. energy: 1.255 local terms energy: -159.194972 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -547.088610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.088610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.123938 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.166 local terms energy: -168.306013 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 2.035 (S_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: -531.252272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.252272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.679901 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -160.727 Base-Backbone interact. energy: 0.473 local terms energy: -138.384890 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -48.860 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -481.381554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.381554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.758878 (E_RNA) where: Base-Base interactions energy: -327.797 where: short stacking energy: -132.391 Base-Backbone interact. energy: -0.856 local terms energy: -157.105868 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -42.777 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: 332 Temperature: 0.900000 Total energy: -614.631024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.631024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.081768 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -187.705 Base-Backbone interact. energy: -0.518 local terms energy: -185.913914 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -56.379 Dist. restrs. and SS energy: 2.451 (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: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -604.595625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.595625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.764568 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -177.199 Base-Backbone interact. energy: -0.272 local terms energy: -174.248313 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -51.717 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: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -606.272833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.272833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.904904 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -180.024 Base-Backbone interact. energy: -0.340 local terms energy: -185.123758 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -610.183987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.183987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.453638 (E_RNA) where: Base-Base interactions energy: -424.215 where: short stacking energy: -184.178 Base-Backbone interact. energy: -0.076 local terms energy: -188.163185 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -53.761 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -582.140990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.140990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962133 (E_RNA) where: Base-Base interactions energy: -398.790 where: short stacking energy: -175.399 Base-Backbone interact. energy: -0.897 local terms energy: -184.274713 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -579.344100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.344100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.553053 (E_RNA) where: Base-Base interactions energy: -416.433 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.603 local terms energy: -164.517447 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -55.133 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: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -566.534036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.534036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.111268 (E_RNA) where: Base-Base interactions energy: -419.776 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.388 local terms energy: -148.946375 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -545.991643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.991643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.118931 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.174 local terms energy: -153.812830 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -51.012 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: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -516.874712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.874712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.836346 (E_RNA) where: Base-Base interactions energy: -359.130 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.647 local terms energy: -158.059548 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.962 (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: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -452.071188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.071188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.881655 (E_RNA) where: Base-Base interactions energy: -329.400 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.348 local terms energy: -129.134118 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -36.372 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -628.873834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.873834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.119950 (E_RNA) where: Base-Base interactions energy: -452.615 where: short stacking energy: -187.220 Base-Backbone interact. energy: -0.371 local terms energy: -178.133274 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -56.769 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -608.303003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.303003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.604979 (E_RNA) where: Base-Base interactions energy: -436.461 where: short stacking energy: -190.171 Base-Backbone interact. energy: -0.590 local terms energy: -172.553970 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -55.233 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: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -613.767907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.767907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.381669 (E_RNA) where: Base-Base interactions energy: -433.110 where: short stacking energy: -188.874 Base-Backbone interact. energy: -0.016 local terms energy: -182.255732 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -58.319 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: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -591.778340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.778340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.240942 (E_RNA) where: Base-Base interactions energy: -416.950 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.052 local terms energy: -177.237980 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -53.760 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -582.177288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.177288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631306 (E_RNA) where: Base-Base interactions energy: -411.900 where: short stacking energy: -176.326 Base-Backbone interact. energy: 0.204 local terms energy: -172.935208 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -566.777370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.777370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.858293 (E_RNA) where: Base-Base interactions energy: -394.225 where: short stacking energy: -166.067 Base-Backbone interact. energy: -1.298 local terms energy: -173.336135 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.843 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -570.257689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.257689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.913431 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.583 local terms energy: -166.574659 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -54.695 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: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -546.149279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.149279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.463291 (E_RNA) where: Base-Base interactions energy: -380.160 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.036 local terms energy: -168.266843 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -53.346 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: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -532.555351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.555351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.007393 (E_RNA) where: Base-Base interactions energy: -371.017 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.135 local terms energy: -161.855890 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -461.854394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.854394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.729597 (E_RNA) where: Base-Base interactions energy: -330.944 where: short stacking energy: -123.558 Base-Backbone interact. energy: -1.401 local terms energy: -136.384081 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -37.269 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: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -619.164476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.164476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.710718 (E_RNA) where: Base-Base interactions energy: -444.217 where: short stacking energy: -186.844 Base-Backbone interact. energy: -1.326 local terms energy: -176.167612 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -55.401 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -614.126055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.126055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.916542 (E_RNA) where: Base-Base interactions energy: -443.490 where: short stacking energy: -188.051 Base-Backbone interact. energy: -0.900 local terms energy: -172.526446 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -606.742947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.742947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.471790 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.484 local terms energy: -188.692363 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -605.732121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.732121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.683376 (E_RNA) where: Base-Base interactions energy: -427.318 where: short stacking energy: -177.182 Base-Backbone interact. energy: 0.117 local terms energy: -181.482511 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -586.460198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.460198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.179438 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -180.097 Base-Backbone interact. energy: -0.247 local terms energy: -175.678255 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -56.523 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -577.269115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211610 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.077 local terms energy: -159.175292 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -583.233476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.233476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.891660 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.269 local terms energy: -169.346056 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -54.434 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -572.744388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.744388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.538254 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.522 local terms energy: -166.396307 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -54.889 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: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -522.699695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.699695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.764859 (E_RNA) where: Base-Base interactions energy: -373.443 where: short stacking energy: -143.132 Base-Backbone interact. energy: -0.131 local terms energy: -151.191008 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -450.640803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.640803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.432553 (E_RNA) where: Base-Base interactions energy: -325.247 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.595 local terms energy: -129.590721 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -636.476029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.476029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.428515 (E_RNA) where: Base-Base interactions energy: -453.239 where: short stacking energy: -194.732 Base-Backbone interact. energy: -0.349 local terms energy: -184.840660 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -57.578 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -618.974294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.974294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.612234 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -186.440 Base-Backbone interact. energy: -0.437 local terms energy: -183.979627 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -55.460 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: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -616.583965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.583965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.219008 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -184.751 Base-Backbone interact. energy: 0.200 local terms energy: -176.157089 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -599.144060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.144060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553367 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -175.534 Base-Backbone interact. energy: -0.111 local terms energy: -183.129962 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -58.644 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -596.944700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.664398 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -183.736 Base-Backbone interact. energy: -0.132 local terms energy: -173.561583 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -58.960 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: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -570.692235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.692235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.511809 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.046 local terms energy: -161.043094 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -53.347 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -545.007938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.007938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462830 (E_RNA) where: Base-Base interactions energy: -399.355 where: short stacking energy: -174.056 Base-Backbone interact. energy: 2.995 local terms energy: -150.102472 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -47.577 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -552.601318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.601318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.580605 (E_RNA) where: Base-Base interactions energy: -371.735 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.800 local terms energy: -182.045828 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -56.357 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -510.264978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.264978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.857965 (E_RNA) where: Base-Base interactions energy: -356.644 where: short stacking energy: -155.615 Base-Backbone interact. energy: 1.094 local terms energy: -157.307975 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -464.713282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.713282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.015484 (E_RNA) where: Base-Base interactions energy: -322.993 where: short stacking energy: -135.589 Base-Backbone interact. energy: -1.298 local terms energy: -144.724562 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -43.086 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: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -625.391885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.391885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.834476 (E_RNA) where: Base-Base interactions energy: -447.085 where: short stacking energy: -203.033 Base-Backbone interact. energy: -0.431 local terms energy: -180.318596 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -604.038924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.038924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.930541 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -182.641 Base-Backbone interact. energy: -0.010 local terms energy: -178.969919 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 1.892 (S_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: 336 Temperature: 1.000000 Total energy: -615.505056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.505056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.688292 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -172.911 Base-Backbone interact. energy: -0.517 local terms energy: -184.346843 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: 2.183 (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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -598.473953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.473953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880736 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -173.248 Base-Backbone interact. energy: -0.103 local terms energy: -177.276032 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -572.301266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.301266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105213 (E_RNA) where: Base-Base interactions energy: -397.369 where: short stacking energy: -172.481 Base-Backbone interact. energy: 0.426 local terms energy: -177.162012 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -56.424 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -580.171477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.314338 (E_RNA) where: Base-Base interactions energy: -424.093 where: short stacking energy: -184.095 Base-Backbone interact. energy: -0.023 local terms energy: -157.197962 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -50.415 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -566.595791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.595791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.675066 (E_RNA) where: Base-Base interactions energy: -401.202 where: short stacking energy: -168.998 Base-Backbone interact. energy: -1.438 local terms energy: -166.035647 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 2.079 (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: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -563.189989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.189989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.217830 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.415 local terms energy: -161.151943 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -51.067 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -509.250329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.250329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.799964 (E_RNA) where: Base-Base interactions energy: -372.324 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.636 local terms energy: -137.840052 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -43.416 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: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -495.499570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.499570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.238975 (E_RNA) where: Base-Base interactions energy: -351.968 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.420 local terms energy: -144.850968 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -42.813 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: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -630.300840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.300840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.922999 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -181.075 Base-Backbone interact. energy: -0.175 local terms energy: -191.883933 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -626.603660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.603660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.990954 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -189.109 Base-Backbone interact. energy: -0.766 local terms energy: -190.258797 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -52.924 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: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -607.191437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.191437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.750063 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -188.975 Base-Backbone interact. energy: -0.540 local terms energy: -186.248963 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -596.195086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.195086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.783374 (E_RNA) where: Base-Base interactions energy: -420.995 where: short stacking energy: -177.407 Base-Backbone interact. energy: -0.603 local terms energy: -176.185446 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -585.850932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.850932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.882390 (E_RNA) where: Base-Base interactions energy: -405.257 where: short stacking energy: -177.043 Base-Backbone interact. energy: -1.140 local terms energy: -181.485773 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -564.253451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.253451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047354 (E_RNA) where: Base-Base interactions energy: -396.843 where: short stacking energy: -166.416 Base-Backbone interact. energy: 0.032 local terms energy: -169.235837 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -51.342 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -563.677985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.677985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.597690 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.088 local terms energy: -162.795697 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -49.467 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -568.439468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.439468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263861 (E_RNA) where: Base-Base interactions energy: -409.895 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.113 local terms energy: -161.255551 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -508.200088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.200088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.967841 (E_RNA) where: Base-Base interactions energy: -354.658 where: short stacking energy: -146.584 Base-Backbone interact. energy: -0.042 local terms energy: -155.267384 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -513.278963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.278963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.637357 (E_RNA) where: Base-Base interactions energy: -371.726 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.610 local terms energy: -143.301031 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -44.406 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: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -631.996867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.996867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.723603 (E_RNA) where: Base-Base interactions energy: -448.662 where: short stacking energy: -188.001 Base-Backbone interact. energy: 1.000 local terms energy: -186.062003 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: 1.727 (S_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: 338 Temperature: 0.950000 Total energy: -610.819285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.819285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.862979 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -174.027 Base-Backbone interact. energy: -0.309 local terms energy: -188.386573 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -57.772 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -621.755712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.755712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.333533 (E_RNA) where: Base-Base interactions energy: -441.693 where: short stacking energy: -182.625 Base-Backbone interact. energy: -0.758 local terms energy: -180.882813 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -56.308 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: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -593.525449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.525449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.864591 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -176.225 Base-Backbone interact. energy: -0.649 local terms energy: -175.745499 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -601.947955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.947955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.763293 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -187.516 Base-Backbone interact. energy: -0.029 local terms energy: -164.996895 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -55.742 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: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -578.325350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.325350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.211460 (E_RNA) where: Base-Base interactions energy: -414.261 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.073 local terms energy: -165.877506 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -56.097 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -549.605244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.605244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.166128 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.356 local terms energy: -147.665561 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -556.588258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.588258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482293 (E_RNA) where: Base-Base interactions energy: -399.151 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.908 local terms energy: -158.422794 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -51.874 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: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -537.257509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.257509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.880505 (E_RNA) where: Base-Base interactions energy: -377.024 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.633 local terms energy: -161.223517 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.679 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: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -500.207441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.207441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.032312 (E_RNA) where: Base-Base interactions energy: -353.563 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.041 local terms energy: -148.428505 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -41.042 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: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -631.041639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.041639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.648953 (E_RNA) where: Base-Base interactions energy: -449.184 where: short stacking energy: -189.899 Base-Backbone interact. energy: -1.155 local terms energy: -183.310008 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -54.860 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: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -614.463903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.463903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.675021 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -184.170 Base-Backbone interact. energy: -0.215 local terms energy: -184.208721 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -58.491 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -614.837766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.837766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.242124 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -179.241 Base-Backbone interact. energy: -0.020 local terms energy: -181.294143 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -599.946221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.946221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.855424 (E_RNA) where: Base-Base interactions energy: -415.938 where: short stacking energy: -176.628 Base-Backbone interact. energy: -0.288 local terms energy: -185.628625 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -57.042 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: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -576.343775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.343775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227179 (E_RNA) where: Base-Base interactions energy: -405.430 where: short stacking energy: -180.568 Base-Backbone interact. energy: -0.042 local terms energy: -172.755508 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -55.570 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: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -587.051844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.051844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.720061 (E_RNA) where: Base-Base interactions energy: -413.454 where: short stacking energy: -174.026 Base-Backbone interact. energy: -0.701 local terms energy: -174.564913 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -56.183 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -580.837495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.837495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.766255 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.074 local terms energy: -171.935655 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -51.933 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: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -554.875122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.915172 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -166.599 Base-Backbone interact. energy: -1.079 local terms energy: -154.443374 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -51.853 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -535.236776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.236776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.497991 (E_RNA) where: Base-Base interactions energy: -393.041 where: short stacking energy: -167.347 Base-Backbone interact. energy: -1.145 local terms energy: -144.312488 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -504.531581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.531581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.419155 (E_RNA) where: Base-Base interactions energy: -348.790 where: short stacking energy: -145.679 Base-Backbone interact. energy: 1.734 local terms energy: -160.363199 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -624.600604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.600604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.801930 (E_RNA) where: Base-Base interactions energy: -437.626 where: short stacking energy: -186.703 Base-Backbone interact. energy: -0.599 local terms energy: -187.577063 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -621.786795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.786795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.037679 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -182.435 Base-Backbone interact. energy: -1.000 local terms energy: -188.772194 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -54.692 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: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -605.978947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.978947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.261678 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -177.242 Base-Backbone interact. energy: -1.015 local terms energy: -170.208348 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -58.909 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: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -590.332931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.332931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.334027 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -180.264 Base-Backbone interact. energy: -1.062 local terms energy: -174.099151 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -56.034 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: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -587.573720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.573720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.040111 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.311 local terms energy: -176.685219 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -589.268212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.268212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.133164 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -187.209 Base-Backbone interact. energy: 1.199 local terms energy: -176.069884 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -57.738 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: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -562.077598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.077598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.058414 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -171.904 Base-Backbone interact. energy: 0.383 local terms energy: -151.460759 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -50.418 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: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -541.650681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.650681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.189003 (E_RNA) where: Base-Base interactions energy: -376.185 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.344 local terms energy: -165.659469 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -55.709 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -498.425070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.425070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.339871 (E_RNA) where: Base-Base interactions energy: -355.637 where: short stacking energy: -138.831 Base-Backbone interact. energy: -0.250 local terms energy: -144.452936 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -512.074281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.074281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.344616 (E_RNA) where: Base-Base interactions energy: -374.620 where: short stacking energy: -149.272 Base-Backbone interact. energy: 0.479 local terms energy: -140.203044 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -49.140 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: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -632.351799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.351799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.847730 (E_RNA) where: Base-Base interactions energy: -449.613 where: short stacking energy: -188.174 Base-Backbone interact. energy: -0.470 local terms energy: -182.763753 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -616.908490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.908490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.114819 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -185.944 Base-Backbone interact. energy: -0.007 local terms energy: -183.738609 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -58.101 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -596.419148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.419148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.378587 (E_RNA) where: Base-Base interactions energy: -419.048 where: short stacking energy: -180.600 Base-Backbone interact. energy: -1.177 local terms energy: -178.154063 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -596.850745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.021734 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -184.841 Base-Backbone interact. energy: -0.426 local terms energy: -170.263343 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -56.211 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: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -588.983862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.983862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.806709 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -184.942 Base-Backbone interact. energy: -0.373 local terms energy: -177.408281 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -589.074843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.734997 (E_RNA) where: Base-Base interactions energy: -409.200 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.788 local terms energy: -180.747236 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -575.930666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.434984 (E_RNA) where: Base-Base interactions energy: -413.082 where: short stacking energy: -179.568 Base-Backbone interact. energy: -0.111 local terms energy: -165.241897 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -54.245 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. 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: -501.331447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.331447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.086475 (E_RNA) where: Base-Base interactions energy: -352.333 where: short stacking energy: -140.871 Base-Backbone interact. energy: -0.295 local terms energy: -151.458748 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 2.755 (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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -515.938238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.938238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.476803 (E_RNA) where: Base-Base interactions energy: -381.440 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.231 local terms energy: -134.806306 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -525.247949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.247949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.898229 (E_RNA) where: Base-Base interactions energy: -386.036 where: short stacking energy: -146.504 Base-Backbone interact. energy: -0.383 local terms energy: -140.478745 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -626.626671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.626671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.954171 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -184.509 Base-Backbone interact. energy: -0.001 local terms energy: -189.484753 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -59.369 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: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -618.916533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.916533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.395347 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -185.963 Base-Backbone interact. energy: -0.355 local terms energy: -183.187673 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -56.632 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -600.858464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.086265 (E_RNA) where: Base-Base interactions energy: -419.287 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.939 local terms energy: -181.859841 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -602.169445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.169445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.724330 (E_RNA) where: Base-Base interactions energy: -429.773 where: short stacking energy: -182.796 Base-Backbone interact. energy: -0.004 local terms energy: -173.947776 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -54.290 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -590.799643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.799643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.397469 (E_RNA) where: Base-Base interactions energy: -412.255 where: short stacking energy: -177.430 Base-Backbone interact. energy: -0.642 local terms energy: -179.499690 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -52.751 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: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -573.234861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.234861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.599181 (E_RNA) where: Base-Base interactions energy: -412.258 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.258 local terms energy: -161.082652 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -567.841110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.841110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424471 (E_RNA) where: Base-Base interactions energy: -397.168 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.093 local terms energy: -173.163878 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -508.816948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.816948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.349547 (E_RNA) where: Base-Base interactions energy: -368.289 where: short stacking energy: -144.889 Base-Backbone interact. energy: -0.330 local terms energy: -141.730004 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 1.533 (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: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -523.547084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.547084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.074274 (E_RNA) where: Base-Base interactions energy: -371.614 where: short stacking energy: -142.751 Base-Backbone interact. energy: -0.688 local terms energy: -154.771806 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -41.180 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -500.809065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.809065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.555409 (E_RNA) where: Base-Base interactions energy: -359.802 where: short stacking energy: -150.660 Base-Backbone interact. energy: -1.557 local terms energy: -142.196107 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 2.746 (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: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -622.519600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.519600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.649179 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -190.494 Base-Backbone interact. energy: -0.437 local terms energy: -190.792253 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -59.040 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -624.040611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.040611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.480545 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -190.373 Base-Backbone interact. energy: -0.540 local terms energy: -192.931060 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -57.038 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -617.761985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.761985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.352682 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -188.125 Base-Backbone interact. energy: -0.220 local terms energy: -178.838525 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -55.002 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -612.278912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.278912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.547001 (E_RNA) where: Base-Base interactions energy: -425.077 where: short stacking energy: -185.013 Base-Backbone interact. energy: 0.144 local terms energy: -189.614567 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -589.549138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.126505 (E_RNA) where: Base-Base interactions energy: -413.492 where: short stacking energy: -180.722 Base-Backbone interact. energy: -0.621 local terms energy: -178.014216 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -575.074928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.074928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.153550 (E_RNA) where: Base-Base interactions energy: -396.823 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.518 local terms energy: -178.812318 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -55.653 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -562.968853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.968853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.913238 (E_RNA) where: Base-Base interactions energy: -396.190 where: short stacking energy: -175.994 Base-Backbone interact. energy: -0.828 local terms energy: -168.895513 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -548.775626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.775626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.054737 (E_RNA) where: Base-Base interactions energy: -392.214 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.747 local terms energy: -157.094134 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -513.477362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.477362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.985083 (E_RNA) where: Base-Base interactions energy: -346.819 where: short stacking energy: -147.681 Base-Backbone interact. energy: -0.955 local terms energy: -167.211506 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -49.813 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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -546.639915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.639915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.822539 (E_RNA) where: Base-Base interactions energy: -387.210 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.337 local terms energy: -161.275734 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 2.183 (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: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -628.827844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.827844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.210168 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -187.863 Base-Backbone interact. energy: -0.537 local terms energy: -189.697102 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -59.070 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -626.783230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.783230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.237885 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -184.897 Base-Backbone interact. energy: -0.984 local terms energy: -188.449378 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -58.727 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -606.762929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.762929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.216837 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -187.806 Base-Backbone interact. energy: -0.003 local terms energy: -169.030614 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -56.578 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: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -603.555474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.555474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.095060 (E_RNA) where: Base-Base interactions energy: -433.397 where: short stacking energy: -189.925 Base-Backbone interact. energy: -1.203 local terms energy: -170.495498 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -573.750660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.750660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.407696 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -175.048 Base-Backbone interact. energy: -0.967 local terms energy: -169.508224 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -57.425 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: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -585.371009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.371009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.464420 (E_RNA) where: Base-Base interactions energy: -407.200 where: short stacking energy: -171.285 Base-Backbone interact. energy: 0.766 local terms energy: -180.030980 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -54.205 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -569.267270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.267270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.196667 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -177.364 Base-Backbone interact. energy: 0.229 local terms energy: -160.122443 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -55.376 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: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -554.593304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.593304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.743691 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.320 local terms energy: -167.659664 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -528.791255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.791255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.025590 (E_RNA) where: Base-Base interactions energy: -387.887 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.060 local terms energy: -142.078541 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -42.900 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: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -487.069622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.069622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.219772 (E_RNA) where: Base-Base interactions energy: -339.052 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.285 local terms energy: -148.882322 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -628.255486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.255486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.435655 (E_RNA) where: Base-Base interactions energy: -444.667 where: short stacking energy: -200.274 Base-Backbone interact. energy: -0.042 local terms energy: -185.726763 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -59.338 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -607.350634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.350634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.901899 (E_RNA) where: Base-Base interactions energy: -424.542 where: short stacking energy: -178.908 Base-Backbone interact. energy: -0.862 local terms energy: -183.497555 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -616.871817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.871817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.427128 (E_RNA) where: Base-Base interactions energy: -434.119 where: short stacking energy: -190.092 Base-Backbone interact. energy: -0.004 local terms energy: -184.303707 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -57.389 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -606.205233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.205233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.278383 (E_RNA) where: Base-Base interactions energy: -439.806 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.819 local terms energy: -165.653300 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -589.874765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.091772 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -180.814 Base-Backbone interact. energy: -0.057 local terms energy: -168.365272 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -54.022 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: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -580.756467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.756467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.743858 (E_RNA) where: Base-Base interactions energy: -412.751 where: short stacking energy: -179.556 Base-Backbone interact. energy: -0.004 local terms energy: -169.988447 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -50.859 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: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -565.991073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.991073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.331747 (E_RNA) where: Base-Base interactions energy: -400.437 where: short stacking energy: -167.259 Base-Backbone interact. energy: -1.231 local terms energy: -166.663603 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -53.801 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -557.534739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.534739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.500621 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.225 local terms energy: -157.945740 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -46.809 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: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -512.534844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.534844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.172288 (E_RNA) where: Base-Base interactions energy: -374.951 where: short stacking energy: -146.447 Base-Backbone interact. energy: -1.731 local terms energy: -137.490761 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 1.637 (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: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -497.957129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.957129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.713135 (E_RNA) where: Base-Base interactions energy: -354.189 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.590 local terms energy: -144.934415 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -612.470476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.470476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.168255 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -180.767 Base-Backbone interact. energy: -0.748 local terms energy: -180.238767 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -55.380 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: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -630.054799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.054799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.448312 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -194.072 Base-Backbone interact. energy: -0.291 local terms energy: -196.563040 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -58.597 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: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -606.891440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.891440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.767997 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -193.018 Base-Backbone interact. energy: -0.289 local terms energy: -185.982140 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -55.190 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -601.031379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.031379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.216337 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -181.449 Base-Backbone interact. energy: -0.261 local terms energy: -176.868419 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -582.102937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642666 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.230 local terms energy: -163.263976 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -585.880855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.880855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.281966 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -176.668 Base-Backbone interact. energy: -0.169 local terms energy: -166.025529 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -569.948628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.948628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269909 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.194 local terms energy: -173.037721 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -55.676 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -539.078540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.078540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.797889 (E_RNA) where: Base-Base interactions energy: -383.355 where: short stacking energy: -147.223 Base-Backbone interact. energy: 0.780 local terms energy: -159.222474 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -507.698123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.698123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.799473 (E_RNA) where: Base-Base interactions energy: -369.084 where: short stacking energy: -158.282 Base-Backbone interact. energy: 1.294 local terms energy: -142.009394 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -503.340446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.340446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.005630 (E_RNA) where: Base-Base interactions energy: -366.089 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.758 local terms energy: -138.158907 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -626.312062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.312062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.350510 (E_RNA) where: Base-Base interactions energy: -442.572 where: short stacking energy: -190.135 Base-Backbone interact. energy: -0.272 local terms energy: -185.506557 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -56.004 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -619.489601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.489601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.740049 (E_RNA) where: Base-Base interactions energy: -425.216 where: short stacking energy: -181.252 Base-Backbone interact. energy: -0.523 local terms energy: -196.000601 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -612.812710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.812710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.740034 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -181.684 Base-Backbone interact. energy: -0.326 local terms energy: -186.887255 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -57.261 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: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -591.871921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.871921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.703928 (E_RNA) where: Base-Base interactions energy: -419.409 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.202 local terms energy: -174.092402 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -583.848241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.848241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.269520 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.607 local terms energy: -157.923078 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -54.986 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -569.994938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.434936 (E_RNA) where: Base-Base interactions energy: -405.142 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.043 local terms energy: -166.249930 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -558.837638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.837638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.242410 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.693 local terms energy: -146.819581 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -547.513191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.513191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.637865 (E_RNA) where: Base-Base interactions energy: -377.637 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.005 local terms energy: -171.996524 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -47.364 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: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -527.088504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.088504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.282460 (E_RNA) where: Base-Base interactions energy: -380.190 where: short stacking energy: -151.420 Base-Backbone interact. energy: -1.584 local terms energy: -148.508617 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -492.325114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.325114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.995063 (E_RNA) where: Base-Base interactions energy: -348.883 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.838 local terms energy: -144.273772 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -38.678 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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -632.988424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.988424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.904735 (E_RNA) where: Base-Base interactions energy: -445.277 where: short stacking energy: -183.877 Base-Backbone interact. energy: -0.626 local terms energy: -189.002539 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -624.050892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.050892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.436063 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -186.545 Base-Backbone interact. energy: -0.670 local terms energy: -184.292108 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -604.654456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.654456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.025159 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.004 local terms energy: -178.870455 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -607.548317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220996 (E_RNA) where: Base-Base interactions energy: -415.406 where: short stacking energy: -173.331 Base-Backbone interact. energy: 1.302 local terms energy: -194.116415 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -58.001 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: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -562.965962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.965962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161882 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.691 local terms energy: -157.602571 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -577.603966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.603966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.561683 (E_RNA) where: Base-Base interactions energy: -424.712 where: short stacking energy: -183.688 Base-Backbone interact. energy: 1.266 local terms energy: -156.115313 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -535.378820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.378820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.559552 (E_RNA) where: Base-Base interactions energy: -374.632 where: short stacking energy: -151.042 Base-Backbone interact. energy: -1.720 local terms energy: -160.207614 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -541.286680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.286680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.016665 (E_RNA) where: Base-Base interactions energy: -389.217 where: short stacking energy: -162.745 Base-Backbone interact. energy: -1.221 local terms energy: -152.578766 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -528.855735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.855735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.612866 (E_RNA) where: Base-Base interactions energy: -375.954 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.378 local terms energy: -156.281123 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -519.031633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.031633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.264582 (E_RNA) where: Base-Base interactions energy: -387.686 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.308 local terms energy: -132.270357 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -46.388 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -624.985271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.985271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.075237 (E_RNA) where: Base-Base interactions energy: -435.339 where: short stacking energy: -180.934 Base-Backbone interact. energy: -0.661 local terms energy: -191.074499 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -614.574755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.574755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.909355 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -181.642 Base-Backbone interact. energy: -0.412 local terms energy: -183.380186 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -606.778572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.778572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.459754 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -182.691 Base-Backbone interact. energy: -0.592 local terms energy: -175.001281 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -593.505136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.505136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.017324 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.340 local terms energy: -176.400064 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -53.182 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -569.951480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.951480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.626294 (E_RNA) where: Base-Base interactions energy: -396.547 where: short stacking energy: -164.753 Base-Backbone interact. energy: -1.173 local terms energy: -174.906545 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 2.675 (S_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: 349 Temperature: 1.150000 Total energy: -561.037372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.037372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.941087 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.620 local terms energy: -157.718211 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -572.207746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.207746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429934 (E_RNA) where: Base-Base interactions energy: -400.592 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.289 local terms energy: -172.549115 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -52.743 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: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -562.270654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.270654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844675 (E_RNA) where: Base-Base interactions energy: -397.413 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.672 local terms energy: -166.759213 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -560.685123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.685123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.791208 (E_RNA) where: Base-Base interactions energy: -399.662 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.575 local terms energy: -162.554228 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -517.281213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.281213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.428263 (E_RNA) where: Base-Base interactions energy: -376.799 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.674 local terms energy: -141.955924 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -626.854824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.854824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.406649 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -188.689 Base-Backbone interact. energy: -0.274 local terms energy: -181.465543 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -56.020 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -616.350355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.350355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.092462 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -178.486 Base-Backbone interact. energy: -0.315 local terms energy: -182.450910 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -56.124 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: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -596.769524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.769524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.401690 (E_RNA) where: Base-Base interactions energy: -417.621 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.408 local terms energy: -179.372692 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -57.819 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -594.537288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.537288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499366 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.009 local terms energy: -172.546098 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -574.978372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.978372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.493829 (E_RNA) where: Base-Base interactions energy: -403.400 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.539 local terms energy: -173.554886 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -566.694500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.694500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.787629 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.104 local terms energy: -162.898038 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -570.260174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.260174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.871431 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -186.825 Base-Backbone interact. energy: -0.404 local terms energy: -155.696827 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -53.827 Dist. restrs. and SS energy: 2.611 (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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -541.171667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.171667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.294291 (E_RNA) where: Base-Base interactions energy: -388.103 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.502 local terms energy: -153.689999 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -561.297650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.297650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.852033 (E_RNA) where: Base-Base interactions energy: -398.251 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.043 local terms energy: -165.557597 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 2.554 (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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -487.886037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.886037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.588006 (E_RNA) where: Base-Base interactions energy: -343.553 where: short stacking energy: -140.692 Base-Backbone interact. energy: -0.273 local terms energy: -145.761986 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -41.600 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: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -635.215601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.215601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.070843 (E_RNA) where: Base-Base interactions energy: -457.422 where: short stacking energy: -190.206 Base-Backbone interact. energy: -1.199 local terms energy: -178.449666 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -53.916 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -617.233301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.233301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.115196 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -188.823 Base-Backbone interact. energy: -0.308 local terms energy: -180.551703 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 2.882 (S_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: 351 Temperature: 1.000000 Total energy: -622.285656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.285656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.088141 (E_RNA) where: Base-Base interactions energy: -447.985 where: short stacking energy: -195.714 Base-Backbone interact. energy: -0.185 local terms energy: -176.917945 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -596.123958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.983329 (E_RNA) where: Base-Base interactions energy: -430.220 where: short stacking energy: -190.741 Base-Backbone interact. energy: -0.003 local terms energy: -167.760283 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -52.862 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: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -580.339290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.339290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716998 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -175.144 Base-Backbone interact. energy: 0.146 local terms energy: -167.122854 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -48.576 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: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -568.750835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.750835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.211946 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -175.797 Base-Backbone interact. energy: 0.216 local terms energy: -167.560082 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: 2.461 (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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -571.809689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.809689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226026 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.007 local terms energy: -168.173484 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -547.046956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.046956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.914274 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -173.221 Base-Backbone interact. energy: 0.259 local terms energy: -160.630027 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -55.508 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: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -550.908497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.908497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.837415 (E_RNA) where: Base-Base interactions energy: -400.874 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.030 local terms energy: -152.932790 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 2.929 (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: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -501.839359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.839359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.448888 (E_RNA) where: Base-Base interactions energy: -347.984 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.026 local terms energy: -156.438598 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -620.845532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.845532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.349962 (E_RNA) where: Base-Base interactions energy: -457.233 where: short stacking energy: -190.295 Base-Backbone interact. energy: -0.065 local terms energy: -166.052007 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -55.291 Dist. restrs. and SS energy: 2.504 (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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -624.980056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.980056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.703273 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -187.972 Base-Backbone interact. energy: -0.043 local terms energy: -189.354471 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -57.406 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -602.847654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.847654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.483052 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.201 local terms energy: -182.236665 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 1.635 (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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -596.168045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.168045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.721178 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -181.486 Base-Backbone interact. energy: -0.785 local terms energy: -173.009672 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -54.614 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -574.897544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.897544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.186299 (E_RNA) where: Base-Base interactions energy: -404.655 where: short stacking energy: -168.135 Base-Backbone interact. energy: 0.102 local terms energy: -173.632711 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -49.843 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: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -567.040168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.040168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.961080 (E_RNA) where: Base-Base interactions energy: -394.888 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.318 local terms energy: -173.754867 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -46.771 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: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -570.087940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019785 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.336 local terms energy: -160.485421 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -552.632974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.632974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.499304 (E_RNA) where: Base-Base interactions energy: -389.076 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.637 local terms energy: -163.787068 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -526.679580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.679580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.015709 (E_RNA) where: Base-Base interactions energy: -383.224 where: short stacking energy: -157.175 Base-Backbone interact. energy: -1.460 local terms energy: -145.331713 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -506.976199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.976199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.811808 (E_RNA) where: Base-Base interactions energy: -375.842 where: short stacking energy: -141.030 Base-Backbone interact. energy: -0.496 local terms energy: -132.473436 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -616.015906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.015906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.612383 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -182.386 Base-Backbone interact. energy: -0.294 local terms energy: -179.536977 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -54.330 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: 353 Temperature: 0.950000 Total energy: -614.082261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.082261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.680539 (E_RNA) where: Base-Base interactions energy: -434.232 where: short stacking energy: -184.177 Base-Backbone interact. energy: -0.711 local terms energy: -180.737940 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -57.538 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: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -613.609727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.609727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.147283 (E_RNA) where: Base-Base interactions energy: -436.816 where: short stacking energy: -183.878 Base-Backbone interact. energy: -0.865 local terms energy: -177.466504 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -52.230 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: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -583.985425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.985425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.106291 (E_RNA) where: Base-Base interactions energy: -421.346 where: short stacking energy: -172.829 Base-Backbone interact. energy: 2.761 local terms energy: -167.521143 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -595.704687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.704687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.171220 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -177.986 Base-Backbone interact. energy: -0.576 local terms energy: -175.996942 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -57.576 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: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -576.861548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.861548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.354910 (E_RNA) where: Base-Base interactions energy: -402.169 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.359 local terms energy: -176.826619 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -53.949 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -566.151385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.151385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.333787 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -176.131 Base-Backbone interact. energy: 0.332 local terms energy: -148.348452 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -534.169953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.169953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.819961 (E_RNA) where: Base-Base interactions energy: -380.845 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.550 local terms energy: -154.424527 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -556.444905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.444905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.958930 (E_RNA) where: Base-Base interactions energy: -397.344 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.060 local terms energy: -160.554604 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -518.198588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.198588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.931291 (E_RNA) where: Base-Base interactions energy: -383.412 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.745 local terms energy: -135.773682 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -51.359 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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -626.091219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.091219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.351664 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -191.879 Base-Backbone interact. energy: -1.693 local terms energy: -187.486618 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -60.012 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -612.400474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.400474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.824140 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -189.490 Base-Backbone interact. energy: 0.344 local terms energy: -183.670708 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -609.407413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.407413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.551368 (E_RNA) where: Base-Base interactions energy: -435.801 where: short stacking energy: -191.852 Base-Backbone interact. energy: -0.537 local terms energy: -175.213576 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -587.942906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.942906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.997617 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -175.960 Base-Backbone interact. energy: -1.204 local terms energy: -165.193755 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -593.484992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447900 (E_RNA) where: Base-Base interactions energy: -422.553 where: short stacking energy: -181.070 Base-Backbone interact. energy: -0.304 local terms energy: -173.590681 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -555.201365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.201365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.301451 (E_RNA) where: Base-Base interactions energy: -389.949 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.137 local terms energy: -166.214917 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -49.359 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: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -562.312030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.312030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.172082 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.058 local terms energy: -161.125797 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.636 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -520.730314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.730314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.440264 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.251 local terms energy: -152.328994 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -540.951170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.951170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747031 (E_RNA) where: Base-Base interactions energy: -393.235 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.228 local terms energy: -149.284263 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -548.098794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.098794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.342810 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.781 local terms energy: -146.156587 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -629.770383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.770383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.900834 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -197.978 Base-Backbone interact. energy: -0.033 local terms energy: -187.430373 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -610.491301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.491301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.750664 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -189.544 Base-Backbone interact. energy: -0.690 local terms energy: -185.741086 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -54.339 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -622.659326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.659326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.571463 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -188.348 Base-Backbone interact. energy: 1.303 local terms energy: -185.438633 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -58.204 Dist. restrs. and SS energy: 1.912 (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: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -589.876868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.876868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.260845 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.351 local terms energy: -166.650670 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -580.623304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.589258 (E_RNA) where: Base-Base interactions energy: -415.827 where: short stacking energy: -168.600 Base-Backbone interact. energy: 3.000 local terms energy: -169.762728 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -561.965867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.965867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.300505 (E_RNA) where: Base-Base interactions energy: -395.887 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.609 local terms energy: -167.804852 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -545.199538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.199538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.597271 (E_RNA) where: Base-Base interactions energy: -396.717 where: short stacking energy: -165.845 Base-Backbone interact. energy: -1.301 local terms energy: -150.579355 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -542.224479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.224479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.511567 (E_RNA) where: Base-Base interactions energy: -385.259 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.050 local terms energy: -159.202796 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -514.257910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.257910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.031475 (E_RNA) where: Base-Base interactions energy: -372.291 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.099 local terms energy: -142.641450 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -524.196336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.196336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.376048 (E_RNA) where: Base-Base interactions energy: -380.817 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.035 local terms energy: -144.523883 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -635.120556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.120556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.203928 (E_RNA) where: Base-Base interactions energy: -451.771 where: short stacking energy: -193.482 Base-Backbone interact. energy: -0.712 local terms energy: -184.720358 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -58.455 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. 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: -616.519563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.519563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.334487 (E_RNA) where: Base-Base interactions energy: -433.050 where: short stacking energy: -194.872 Base-Backbone interact. energy: -0.325 local terms energy: -184.959797 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -53.600 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: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -612.643863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.643863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.439409 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -190.650 Base-Backbone interact. energy: -0.026 local terms energy: -184.231470 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -56.938 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: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -599.575266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.575266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.752758 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -182.995 Base-Backbone interact. energy: 1.107 local terms energy: -172.584110 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -57.198 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -581.755984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.270452 (E_RNA) where: Base-Base interactions energy: -414.135 where: short stacking energy: -175.174 Base-Backbone interact. energy: -0.298 local terms energy: -169.837913 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -54.108 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: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -575.264944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.264944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.488607 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -177.896 Base-Backbone interact. energy: -0.860 local terms energy: -158.340407 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -566.194293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.194293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.797818 (E_RNA) where: Base-Base interactions energy: -403.620 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.228 local terms energy: -163.950014 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -51.314 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: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -538.106514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.106514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876474 (E_RNA) where: Base-Base interactions energy: -372.003 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.043 local terms energy: -169.830585 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -53.280 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: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -534.352402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.352402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.050767 (E_RNA) where: Base-Base interactions energy: -391.727 where: short stacking energy: -178.355 Base-Backbone interact. energy: -0.258 local terms energy: -144.066085 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -50.491 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: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -505.371905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.371905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.620800 (E_RNA) where: Base-Base interactions energy: -357.350 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.081 local terms energy: -150.189946 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -628.530249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.530249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.473377 (E_RNA) where: Base-Base interactions energy: -444.203 where: short stacking energy: -188.382 Base-Backbone interact. energy: -0.343 local terms energy: -185.927465 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -58.406 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -616.349768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.349768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.155572 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -176.148 Base-Backbone interact. energy: -0.027 local terms energy: -186.271545 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -612.229893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.229893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.368496 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -189.462 Base-Backbone interact. energy: -0.852 local terms energy: -188.666020 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -57.102 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -608.420202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.420202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.653878 (E_RNA) where: Base-Base interactions energy: -430.706 where: short stacking energy: -169.426 Base-Backbone interact. energy: -1.024 local terms energy: -177.924477 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -53.873 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: 357 Temperature: 1.100000 Total energy: -583.143274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.143274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.387333 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -185.462 Base-Backbone interact. energy: -0.044 local terms energy: -167.783522 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -567.548937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.548937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798480 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.722 local terms energy: -168.574826 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -571.828240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.388110 (E_RNA) where: Base-Base interactions energy: -397.615 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.346 local terms energy: -175.427080 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -543.944268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.944268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.675659 (E_RNA) where: Base-Base interactions energy: -389.386 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.028 local terms energy: -157.261156 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -53.516 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -536.391930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.391930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.848684 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.594 local terms energy: -160.363005 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 2.457 (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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -515.963656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.963656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.367142 (E_RNA) where: Base-Base interactions energy: -369.265 where: short stacking energy: -162.555 Base-Backbone interact. energy: 2.552 local terms energy: -149.654309 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -630.240497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.240497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.141151 (E_RNA) where: Base-Base interactions energy: -442.387 where: short stacking energy: -192.852 Base-Backbone interact. energy: 1.720 local terms energy: -191.473548 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -617.009094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.009094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.972301 (E_RNA) where: Base-Base interactions energy: -437.428 where: short stacking energy: -185.925 Base-Backbone interact. energy: -0.006 local terms energy: -181.538040 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -54.286 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -604.541737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.541737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.660400 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -184.237 Base-Backbone interact. energy: -1.474 local terms energy: -180.750238 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -591.228020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.228020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.934661 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -168.280 Base-Backbone interact. energy: 0.095 local terms energy: -177.390298 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -576.591256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.591256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.539610 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.003 local terms energy: -156.865489 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -49.722 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: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -573.976886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.976886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.877069 (E_RNA) where: Base-Base interactions energy: -404.881 where: short stacking energy: -177.646 Base-Backbone interact. energy: -0.174 local terms energy: -170.821788 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -59.106 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -552.643350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.643350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.971719 (E_RNA) where: Base-Base interactions energy: -386.325 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.785 local terms energy: -166.861440 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.233 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -527.497237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.497237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.714389 (E_RNA) where: Base-Base interactions energy: -377.827 where: short stacking energy: -154.995 Base-Backbone interact. energy: -1.436 local terms energy: -149.451372 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -510.620768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.620768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.790313 (E_RNA) where: Base-Base interactions energy: -357.572 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.686 local terms energy: -153.532610 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -45.837 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: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -529.267971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.267971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.671490 (E_RNA) where: Base-Base interactions energy: -373.317 where: short stacking energy: -147.312 Base-Backbone interact. energy: -1.201 local terms energy: -157.153442 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -627.710560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.710560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.786521 (E_RNA) where: Base-Base interactions energy: -448.267 where: short stacking energy: -195.116 Base-Backbone interact. energy: -0.347 local terms energy: -181.172425 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -59.077 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -616.211911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.211911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.674525 (E_RNA) where: Base-Base interactions energy: -432.845 where: short stacking energy: -185.227 Base-Backbone interact. energy: -0.050 local terms energy: -183.780196 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -56.148 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -612.247824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.247824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.147309 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -182.507 Base-Backbone interact. energy: -0.003 local terms energy: -182.600866 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -591.875340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.875340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.448353 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -171.525 Base-Backbone interact. energy: 0.195 local terms energy: -160.764065 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.311 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: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -573.300203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.300203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836661 (E_RNA) where: Base-Base interactions energy: -396.359 where: short stacking energy: -177.268 Base-Backbone interact. energy: -0.067 local terms energy: -178.410965 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -562.854575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.241721 (E_RNA) where: Base-Base interactions energy: -413.368 where: short stacking energy: -175.898 Base-Backbone interact. energy: -0.004 local terms energy: -149.870631 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -566.646086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.646086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.642891 (E_RNA) where: Base-Base interactions energy: -406.518 where: short stacking energy: -173.960 Base-Backbone interact. energy: -0.014 local terms energy: -162.111404 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -52.872 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: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -540.235938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.235938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.683141 (E_RNA) where: Base-Base interactions energy: -381.704 where: short stacking energy: -146.123 Base-Backbone interact. energy: -0.976 local terms energy: -160.002512 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 2.447 (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: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -562.386123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.804444 (E_RNA) where: Base-Base interactions energy: -413.196 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.754 local terms energy: -150.854355 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -499.990267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.990267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.915215 (E_RNA) where: Base-Base interactions energy: -343.970 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.915 local terms energy: -157.029914 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -614.829261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.829261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.530838 (E_RNA) where: Base-Base interactions energy: -434.175 where: short stacking energy: -193.587 Base-Backbone interact. energy: -0.172 local terms energy: -182.184197 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -56.690 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -613.480396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.480396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.510515 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -176.863 Base-Backbone interact. energy: 1.489 local terms energy: -177.704024 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -591.895427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.857612 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.478 local terms energy: -174.933650 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -50.596 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: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -596.302251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.302251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.567412 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -174.469 Base-Backbone interact. energy: -0.326 local terms energy: -173.596795 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -57.680 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -573.497539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.497539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426252 (E_RNA) where: Base-Base interactions energy: -402.673 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.093 local terms energy: -173.659907 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -553.463103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.463103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.416088 (E_RNA) where: Base-Base interactions energy: -396.906 where: short stacking energy: -156.763 Base-Backbone interact. energy: 1.194 local terms energy: -159.704217 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -563.230970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.230970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.897802 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -157.120 Base-Backbone interact. energy: -1.468 local terms energy: -170.014740 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -54.407 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -536.146782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.146782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.048313 (E_RNA) where: Base-Base interactions energy: -369.037 where: short stacking energy: -161.795 Base-Backbone interact. energy: 0.557 local terms energy: -169.568704 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -51.914 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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -539.240461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.240461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.075550 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.445 local terms energy: -156.146685 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -45.083 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: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -498.450110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.450110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.873381 (E_RNA) where: Base-Base interactions energy: -354.039 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.305 local terms energy: -145.529513 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -623.052500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.052500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.376246 (E_RNA) where: Base-Base interactions energy: -441.931 where: short stacking energy: -188.064 Base-Backbone interact. energy: -0.340 local terms energy: -183.104777 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -52.825 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: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -610.292734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.292734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.035988 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -178.516 Base-Backbone interact. energy: -0.264 local terms energy: -184.469851 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -56.594 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -600.192795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.192795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.819710 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -181.579 Base-Backbone interact. energy: -1.344 local terms energy: -168.785417 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 2.627 (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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -591.704719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.704719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974317 (E_RNA) where: Base-Base interactions energy: -416.019 where: short stacking energy: -178.378 Base-Backbone interact. energy: -0.295 local terms energy: -177.660356 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -52.042 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: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -584.812257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.812257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.212627 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -181.364 Base-Backbone interact. energy: -0.429 local terms energy: -168.789799 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 2.400 (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: 361 Temperature: 1.150000 Total energy: -560.267277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.267277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.897131 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.003 local terms energy: -163.772525 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -540.532212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.532212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.688037 (E_RNA) where: Base-Base interactions energy: -385.885 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.608 local terms energy: -157.194506 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -566.474777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.474777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.898508 (E_RNA) where: Base-Base interactions energy: -401.647 where: short stacking energy: -182.903 Base-Backbone interact. energy: -0.010 local terms energy: -167.241664 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -54.071 Dist. restrs. and SS energy: 2.424 (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: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -503.028407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.028407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.365863 (E_RNA) where: Base-Base interactions energy: -354.076 where: short stacking energy: -151.283 Base-Backbone interact. energy: 1.954 local terms energy: -153.243284 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -49.239 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: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -484.419179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.419179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.549440 (E_RNA) where: Base-Base interactions energy: -352.383 where: short stacking energy: -139.250 Base-Backbone interact. energy: 0.765 local terms energy: -134.930726 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -623.682914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.682914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.848770 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -186.354 Base-Backbone interact. energy: -0.793 local terms energy: -179.638951 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -614.759326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.759326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.279883 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -189.530 Base-Backbone interact. energy: -0.417 local terms energy: -180.770970 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -59.192 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -608.726592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.726592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.648322 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -180.608 Base-Backbone interact. energy: -0.129 local terms energy: -182.008068 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -55.725 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: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -584.964773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.772875 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.768 local terms energy: -167.902413 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -594.054064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.054064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.968192 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -183.792 Base-Backbone interact. energy: -0.821 local terms energy: -177.025655 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -53.599 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -580.345837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.345837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.948389 (E_RNA) where: Base-Base interactions energy: -410.647 where: short stacking energy: -174.831 Base-Backbone interact. energy: -0.289 local terms energy: -171.012768 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -53.213 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -572.199276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.199276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.753361 (E_RNA) where: Base-Base interactions energy: -400.025 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.275 local terms energy: -173.453957 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -542.115037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.115037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.579861 (E_RNA) where: Base-Base interactions energy: -375.385 where: short stacking energy: -165.177 Base-Backbone interact. energy: 1.103 local terms energy: -169.297416 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -475.475908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.475908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.554254 (E_RNA) where: Base-Base interactions energy: -338.790 where: short stacking energy: -143.575 Base-Backbone interact. energy: 2.401 local terms energy: -145.165642 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -483.931058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.931058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.480156 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.714 local terms energy: -137.573259 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -621.294156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.294156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.588211 (E_RNA) where: Base-Base interactions energy: -439.356 where: short stacking energy: -182.141 Base-Backbone interact. energy: 2.106 local terms energy: -186.337861 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -55.638 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -616.897236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.897236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.598220 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -187.842 Base-Backbone interact. energy: 0.199 local terms energy: -177.062151 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -53.817 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: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -608.728205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.728205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.565651 (E_RNA) where: Base-Base interactions energy: -426.923 where: short stacking energy: -181.568 Base-Backbone interact. energy: -0.239 local terms energy: -184.403540 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -576.763290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048623 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.567 local terms energy: -165.626821 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -592.338085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.338085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961624 (E_RNA) where: Base-Base interactions energy: -436.329 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.570 local terms energy: -158.062304 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -573.714983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.714983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.357361 (E_RNA) where: Base-Base interactions energy: -392.632 where: short stacking energy: -166.653 Base-Backbone interact. energy: -1.287 local terms energy: -181.438647 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -570.592392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.592392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179407 (E_RNA) where: Base-Base interactions energy: -413.381 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.667 local terms energy: -158.131133 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -506.979053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.979053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.213632 (E_RNA) where: Base-Base interactions energy: -350.850 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.438 local terms energy: -157.924915 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -495.626795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.626795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.078227 (E_RNA) where: Base-Base interactions energy: -362.721 where: short stacking energy: -151.424 Base-Backbone interact. energy: -1.689 local terms energy: -133.668316 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -512.284972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.284972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.697928 (E_RNA) where: Base-Base interactions energy: -371.926 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.101 local terms energy: -142.670409 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -45.792 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -621.100139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.100139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.044158 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -190.967 Base-Backbone interact. energy: -0.491 local terms energy: -180.506811 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -56.168 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: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -615.806678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.806678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.962010 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -185.318 Base-Backbone interact. energy: -0.005 local terms energy: -193.578327 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -57.571 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -602.213998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.213998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.529435 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -175.108 Base-Backbone interact. energy: -0.455 local terms energy: -193.353012 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -589.112788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443580 (E_RNA) where: Base-Base interactions energy: -411.650 where: short stacking energy: -180.713 Base-Backbone interact. energy: -0.010 local terms energy: -179.783550 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 2.331 (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: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -592.372750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.372750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911967 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -168.229 Base-Backbone interact. energy: 0.069 local terms energy: -181.445939 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -572.694826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.694826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210473 (E_RNA) where: Base-Base interactions energy: -400.352 where: short stacking energy: -173.258 Base-Backbone interact. energy: -0.581 local terms energy: -174.278320 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -526.700960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.700960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.167947 (E_RNA) where: Base-Base interactions energy: -368.757 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.758 local terms energy: -159.653594 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -544.387189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.387189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155237 (E_RNA) where: Base-Base interactions energy: -393.319 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.628 local terms energy: -151.207747 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -529.792997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.792997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.381401 (E_RNA) where: Base-Base interactions energy: -377.763 where: short stacking energy: -149.799 Base-Backbone interact. energy: -1.077 local terms energy: -153.541119 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -508.330938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.330938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.489623 (E_RNA) where: Base-Base interactions energy: -368.821 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.931 local terms energy: -141.738062 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -622.550875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.550875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.480355 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -189.503 Base-Backbone interact. energy: -0.254 local terms energy: -190.603492 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -56.251 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: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -604.383634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.383634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841131 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -189.979 Base-Backbone interact. energy: 0.239 local terms energy: -181.905888 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -56.808 Dist. restrs. and SS energy: 2.457 (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: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -613.854838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.854838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.125793 (E_RNA) where: Base-Base interactions energy: -427.891 where: short stacking energy: -187.450 Base-Backbone interact. energy: 1.160 local terms energy: -187.394622 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -593.694670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.694670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.134587 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -173.592 Base-Backbone interact. energy: -1.437 local terms energy: -173.339586 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -588.773069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.773069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459372 (E_RNA) where: Base-Base interactions energy: -414.050 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.389 local terms energy: -177.020491 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -584.138226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.138226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.528417 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -182.452 Base-Backbone interact. energy: 1.047 local terms energy: -169.215121 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -50.981 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -552.166771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.166771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.923110 (E_RNA) where: Base-Base interactions energy: -399.322 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.809 local terms energy: -153.792345 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -532.340051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.340051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.799529 (E_RNA) where: Base-Base interactions energy: -375.626 where: short stacking energy: -150.104 Base-Backbone interact. energy: -0.965 local terms energy: -157.208772 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -525.932618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.932618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.853534 (E_RNA) where: Base-Base interactions energy: -374.453 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.352 local terms energy: -152.048746 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -527.475594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.475594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.551982 (E_RNA) where: Base-Base interactions energy: -384.582 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.354 local terms energy: -144.616502 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -619.636515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.636515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.385200 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -184.690 Base-Backbone interact. energy: -1.054 local terms energy: -185.865562 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -54.276 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: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -600.134005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.134005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.880644 (E_RNA) where: Base-Base interactions energy: -422.210 where: short stacking energy: -177.290 Base-Backbone interact. energy: -0.658 local terms energy: -179.012482 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -618.552987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.552987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.943479 (E_RNA) where: Base-Base interactions energy: -429.349 where: short stacking energy: -183.136 Base-Backbone interact. energy: -0.100 local terms energy: -190.494446 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -584.923883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.923883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494988 (E_RNA) where: Base-Base interactions energy: -421.259 where: short stacking energy: -182.649 Base-Backbone interact. energy: 0.020 local terms energy: -166.256222 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -576.270254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.270254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.694854 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.271 local terms energy: -163.451401 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -573.654111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.654111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.194979 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.970 local terms energy: -157.657424 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -565.104557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.104557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482614 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.163 local terms energy: -153.149296 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -48.289 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: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -519.730464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.730464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.352691 (E_RNA) where: Base-Base interactions energy: -375.001 where: short stacking energy: -149.286 Base-Backbone interact. energy: -1.992 local terms energy: -145.359635 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -524.016564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.016564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.737155 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.289 local terms energy: -145.738610 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -53.791 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: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -520.311562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.311562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.954148 (E_RNA) where: Base-Base interactions energy: -388.809 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.556 local terms energy: -131.590033 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -625.539580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.539580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.407099 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -182.441 Base-Backbone interact. energy: -1.004 local terms energy: -186.442404 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -58.037 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: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -614.105977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.105977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.534650 (E_RNA) where: Base-Base interactions energy: -439.241 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.172 local terms energy: -177.121330 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -53.561 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: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -595.690219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.690219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.924516 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -183.216 Base-Backbone interact. energy: -1.742 local terms energy: -164.853365 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -56.372 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -594.227362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.227362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.868840 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -182.981 Base-Backbone interact. energy: -0.694 local terms energy: -171.377226 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -53.795 Dist. restrs. and SS energy: 2.641 (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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -577.961674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.906473 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.010 local terms energy: -170.212666 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -55.146 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: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -557.664501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.664501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.548368 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.247 local terms energy: -154.209879 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 2.884 (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: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -566.864674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.864674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.112033 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.108 local terms energy: -153.621292 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -543.497584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.497584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.432461 (E_RNA) where: Base-Base interactions energy: -400.001 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.861 local terms energy: -143.570522 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -50.268 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -556.670017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.670017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.054657 (E_RNA) where: Base-Base interactions energy: -407.771 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.281 local terms energy: -150.002584 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -495.345082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.345082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.144934 (E_RNA) where: Base-Base interactions energy: -355.189 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.315 local terms energy: -141.641440 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -621.252763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.252763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.992301 (E_RNA) where: Base-Base interactions energy: -443.135 where: short stacking energy: -195.283 Base-Backbone interact. energy: -0.496 local terms energy: -180.361511 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -57.736 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -617.144287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.144287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.437436 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -179.107 Base-Backbone interact. energy: -0.558 local terms energy: -190.133892 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -57.200 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: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -598.451620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.451620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.414328 (E_RNA) where: Base-Base interactions energy: -426.445 where: short stacking energy: -178.773 Base-Backbone interact. energy: -0.189 local terms energy: -172.781055 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -55.463 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: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -591.152545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474871 (E_RNA) where: Base-Base interactions energy: -427.094 where: short stacking energy: -185.922 Base-Backbone interact. energy: -0.553 local terms energy: -165.827604 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -55.251 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -588.845608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.845608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618875 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -173.880 Base-Backbone interact. energy: -0.220 local terms energy: -178.346670 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -55.853 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: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -570.399727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.526899 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -180.691 Base-Backbone interact. energy: -1.028 local terms energy: -154.565698 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -54.382 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -561.822036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.822036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.897278 (E_RNA) where: Base-Base interactions energy: -404.706 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.442 local terms energy: -158.749099 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -55.138 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -532.373778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.373778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.799587 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.710 local terms energy: -144.976603 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -547.079020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.079020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.542340 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.948 local terms energy: -154.461231 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -49.171 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -485.333101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.333101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.589375 (E_RNA) where: Base-Base interactions energy: -332.322 where: short stacking energy: -143.170 Base-Backbone interact. energy: -0.373 local terms energy: -153.893800 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -43.362 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: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -637.778870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.778870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.598274 (E_RNA) where: Base-Base interactions energy: -449.584 where: short stacking energy: -186.074 Base-Backbone interact. energy: -0.674 local terms energy: -189.340378 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -602.191051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.476477 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -189.478 Base-Backbone interact. energy: -0.782 local terms energy: -176.619124 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -615.027023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.027023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.209865 (E_RNA) where: Base-Base interactions energy: -439.942 where: short stacking energy: -186.858 Base-Backbone interact. energy: 0.756 local terms energy: -177.023671 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -55.956 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: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -599.311941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.311941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.681675 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -179.837 Base-Backbone interact. energy: -0.084 local terms energy: -169.244067 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -54.447 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -572.893494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.736377 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.642 local terms energy: -177.014667 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 2.843 (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: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -588.384153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.384153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.748797 (E_RNA) where: Base-Base interactions energy: -416.434 where: short stacking energy: -186.278 Base-Backbone interact. energy: 2.199 local terms energy: -175.513323 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -55.814 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -562.236822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.756955 (E_RNA) where: Base-Base interactions energy: -401.950 where: short stacking energy: -170.835 Base-Backbone interact. energy: 0.015 local terms energy: -162.822277 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -538.590773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.590773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.459943 (E_RNA) where: Base-Base interactions energy: -385.849 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.660 local terms energy: -153.950829 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -530.864734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.864734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.936951 (E_RNA) where: Base-Base interactions energy: -381.650 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.863 local terms energy: -151.423716 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -499.801739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.801739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.406120 (E_RNA) where: Base-Base interactions energy: -352.391 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.096 local terms energy: -148.919062 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -44.467 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: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -626.988596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.988596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.938570 (E_RNA) where: Base-Base interactions energy: -434.581 where: short stacking energy: -191.488 Base-Backbone interact. energy: -0.162 local terms energy: -194.195465 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -58.745 Dist. restrs. and SS energy: 1.950 (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: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -630.164032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.164032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.675622 (E_RNA) where: Base-Base interactions energy: -453.738 where: short stacking energy: -190.177 Base-Backbone interact. energy: -1.040 local terms energy: -177.897385 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -56.504 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: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -612.872858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.872858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.077997 (E_RNA) where: Base-Base interactions energy: -439.010 where: short stacking energy: -189.719 Base-Backbone interact. energy: -0.034 local terms energy: -176.034246 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 2.205 (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: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -599.779251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.779251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.300970 (E_RNA) where: Base-Base interactions energy: -419.412 where: short stacking energy: -171.693 Base-Backbone interact. energy: 0.071 local terms energy: -182.959745 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -55.136 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -600.840033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.472212 (E_RNA) where: Base-Base interactions energy: -448.331 where: short stacking energy: -187.169 Base-Backbone interact. energy: -0.006 local terms energy: -154.135111 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -56.680 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -577.327069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.327069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123507 (E_RNA) where: Base-Base interactions energy: -403.359 where: short stacking energy: -178.099 Base-Backbone interact. energy: -0.457 local terms energy: -175.306981 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -566.360857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.360857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.897806 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.309 local terms energy: -168.426489 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -52.841 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: 370 Temperature: 1.250000 Total energy: -552.652208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.652208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.885994 (E_RNA) where: Base-Base interactions energy: -394.818 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.621 local terms energy: -159.447286 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -47.923 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: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -531.690986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.690986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.938768 (E_RNA) where: Base-Base interactions energy: -379.084 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.050 local terms energy: -153.804727 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -49.360 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: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -492.216121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.216121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.321078 (E_RNA) where: Base-Base interactions energy: -349.223 where: short stacking energy: -131.349 Base-Backbone interact. energy: 0.455 local terms energy: -145.552376 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -629.532825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.532825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.179138 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -188.260 Base-Backbone interact. energy: -0.301 local terms energy: -191.552413 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -607.971555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.971555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.809742 (E_RNA) where: Base-Base interactions energy: -439.877 where: short stacking energy: -190.564 Base-Backbone interact. energy: -0.297 local terms energy: -170.635424 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -605.927554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.927554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.769527 (E_RNA) where: Base-Base interactions energy: -435.755 where: short stacking energy: -185.667 Base-Backbone interact. energy: -0.599 local terms energy: -171.415250 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -53.217 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: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -598.057078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.057078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.291073 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -183.121 Base-Backbone interact. energy: 0.004 local terms energy: -181.239928 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -55.595 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: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -595.904037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.904037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.928603 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -192.038 Base-Backbone interact. energy: -0.020 local terms energy: -183.658208 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -57.668 Dist. restrs. and SS energy: 3.025 (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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -560.635868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.635868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.540885 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.003 local terms energy: -170.307807 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.290 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: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -566.824240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.824240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.732476 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.714 local terms energy: -154.257888 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -566.773827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.773827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.457983 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -168.786 Base-Backbone interact. energy: -1.704 local terms energy: -161.885799 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -51.433 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: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -501.568433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.568433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.262346 (E_RNA) where: Base-Base interactions energy: -351.931 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.784 local terms energy: -151.546820 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -466.043024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.043024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.363044 (E_RNA) where: Base-Base interactions energy: -325.546 where: short stacking energy: -140.100 Base-Backbone interact. energy: -0.038 local terms energy: -141.779177 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -40.080 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -625.276210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.276210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.202687 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -181.256 Base-Backbone interact. energy: -0.773 local terms energy: -191.912730 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -54.884 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -614.945909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.945909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.850653 (E_RNA) where: Base-Base interactions energy: -441.379 where: short stacking energy: -187.052 Base-Backbone interact. energy: 0.023 local terms energy: -176.495198 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -55.673 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -615.666644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.666644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.625474 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -183.741 Base-Backbone interact. energy: -0.475 local terms energy: -186.873087 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -593.993055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.715727 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -170.612 Base-Backbone interact. energy: -1.391 local terms energy: -170.031018 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -581.219775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.219775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.168454 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -177.399 Base-Backbone interact. energy: -0.261 local terms energy: -165.578577 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -52.764 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: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -583.282644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.282644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243347 (E_RNA) where: Base-Base interactions energy: -405.807 where: short stacking energy: -177.575 Base-Backbone interact. energy: -0.948 local terms energy: -178.487820 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -565.626829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.626829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.321096 (E_RNA) where: Base-Base interactions energy: -402.083 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.073 local terms energy: -165.165302 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -54.601 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: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -548.805075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.805075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.331815 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.531 local terms energy: -160.467565 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 2.527 (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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -503.436515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.436515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.806482 (E_RNA) where: Base-Base interactions energy: -367.596 where: short stacking energy: -149.726 Base-Backbone interact. energy: 0.394 local terms energy: -138.604487 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -37.513 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: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -493.019426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.019426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.930232 (E_RNA) where: Base-Base interactions energy: -350.128 where: short stacking energy: -140.443 Base-Backbone interact. energy: -1.167 local terms energy: -143.635362 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -621.908571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.908571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.321656 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -192.452 Base-Backbone interact. energy: -0.085 local terms energy: -188.984305 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -56.864 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: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -623.467196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.467196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.110880 (E_RNA) where: Base-Base interactions energy: -442.861 where: short stacking energy: -185.504 Base-Backbone interact. energy: -1.139 local terms energy: -182.110896 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -55.189 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: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -597.590024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.467017 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.258 local terms energy: -175.363785 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -600.087660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.596768 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -177.585 Base-Backbone interact. energy: -0.016 local terms energy: -176.597117 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -53.532 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -583.924795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.924795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.451199 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -176.364 Base-Backbone interact. energy: -0.771 local terms energy: -161.735490 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 2.526 (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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -578.706932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.589305 (E_RNA) where: Base-Base interactions energy: -412.133 where: short stacking energy: -177.826 Base-Backbone interact. energy: 1.669 local terms energy: -170.125457 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -55.859 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -576.478044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.478044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.268303 (E_RNA) where: Base-Base interactions energy: -421.702 where: short stacking energy: -189.143 Base-Backbone interact. energy: 1.416 local terms energy: -157.981538 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -53.449 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -548.873661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794083 (E_RNA) where: Base-Base interactions energy: -386.581 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.343 local terms energy: -162.869817 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -49.439 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -499.132513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.132513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.737744 (E_RNA) where: Base-Base interactions energy: -349.429 where: short stacking energy: -143.865 Base-Backbone interact. energy: -0.296 local terms energy: -151.012956 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -47.996 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: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -486.569196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.569196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.655162 (E_RNA) where: Base-Base interactions energy: -341.631 where: short stacking energy: -145.233 Base-Backbone interact. energy: -1.131 local terms energy: -145.893287 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -621.833948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.833948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.377347 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -179.287 Base-Backbone interact. energy: -0.195 local terms energy: -187.548448 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -616.012848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.012848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.087348 (E_RNA) where: Base-Base interactions energy: -441.096 where: short stacking energy: -191.666 Base-Backbone interact. energy: -0.106 local terms energy: -176.884850 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -58.252 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -612.940342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.940342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.428031 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -193.783 Base-Backbone interact. energy: -0.699 local terms energy: -174.375775 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -55.448 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -601.094344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.094344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.950138 (E_RNA) where: Base-Base interactions energy: -416.260 where: short stacking energy: -182.346 Base-Backbone interact. energy: -0.932 local terms energy: -186.758814 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -578.628958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.628958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.450830 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -177.783 Base-Backbone interact. energy: -1.727 local terms energy: -180.133029 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 2.822 (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: 374 Temperature: 1.150000 Total energy: -577.705299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246403 (E_RNA) where: Base-Base interactions energy: -413.789 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.092 local terms energy: -165.364668 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -563.206386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.206386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.497851 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.500 local terms energy: -174.964890 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -51.100 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: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -546.396490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.396490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.277685 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.260 local terms energy: -154.205607 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -54.679 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -483.105227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.105227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.569570 (E_RNA) where: Base-Base interactions energy: -346.111 where: short stacking energy: -128.227 Base-Backbone interact. energy: -0.489 local terms energy: -137.969207 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -37.539 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -492.591792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.591792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.860048 (E_RNA) where: Base-Base interactions energy: -340.214 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.049 local terms energy: -155.597008 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -628.519410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.519410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.141128 (E_RNA) where: Base-Base interactions energy: -447.922 where: short stacking energy: -191.615 Base-Backbone interact. energy: -0.001 local terms energy: -182.217773 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -611.766012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.766012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.337711 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -183.805 Base-Backbone interact. energy: -0.466 local terms energy: -187.352239 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -57.530 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: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -591.897343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.897343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.191518 (E_RNA) where: Base-Base interactions energy: -425.056 where: short stacking energy: -174.891 Base-Backbone interact. energy: 0.842 local terms energy: -167.977168 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -593.268885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360393 (E_RNA) where: Base-Base interactions energy: -415.491 where: short stacking energy: -172.870 Base-Backbone interact. energy: -0.787 local terms energy: -179.082340 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -582.895957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058075 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -168.105 Base-Backbone interact. energy: 0.494 local terms energy: -175.931637 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -575.642741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.642741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132373 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -178.393 Base-Backbone interact. energy: -0.335 local terms energy: -178.690158 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -558.896122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.896122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.677661 (E_RNA) where: Base-Base interactions energy: -401.750 where: short stacking energy: -176.844 Base-Backbone interact. energy: -0.394 local terms energy: -158.533779 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -51.840 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -549.468850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.590649 (E_RNA) where: Base-Base interactions energy: -388.055 where: short stacking energy: -180.575 Base-Backbone interact. energy: -0.576 local terms energy: -162.959233 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -53.599 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -488.224979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.224979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.061406 (E_RNA) where: Base-Base interactions energy: -343.546 where: short stacking energy: -135.659 Base-Backbone interact. energy: -0.543 local terms energy: -146.972388 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -474.800429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.800429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.614198 (E_RNA) where: Base-Base interactions energy: -330.569 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.527 local terms energy: -144.518187 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -620.915859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.915859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.080026 (E_RNA) where: Base-Base interactions energy: -435.278 where: short stacking energy: -183.059 Base-Backbone interact. energy: -0.459 local terms energy: -187.343324 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -53.653 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: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -615.619090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.619090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.039264 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -175.455 Base-Backbone interact. energy: 0.450 local terms energy: -184.300093 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -604.454766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.454766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.425600 (E_RNA) where: Base-Base interactions energy: -435.581 where: short stacking energy: -181.427 Base-Backbone interact. energy: -0.104 local terms energy: -170.740660 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -55.553 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: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -594.371964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.371964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.830047 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -180.005 Base-Backbone interact. energy: -0.561 local terms energy: -166.199218 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 2.458 (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: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -582.406502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077144 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -182.372 Base-Backbone interact. energy: 0.013 local terms energy: -170.657444 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -583.446214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.446214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.441865 (E_RNA) where: Base-Base interactions energy: -413.990 where: short stacking energy: -194.222 Base-Backbone interact. energy: -0.179 local terms energy: -171.272685 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -557.973813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.973813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.869553 (E_RNA) where: Base-Base interactions energy: -402.852 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.014 local terms energy: -158.003816 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -551.333236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.333236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.713978 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -152.105 Base-Backbone interact. energy: 0.931 local terms energy: -163.008436 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -489.283249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.283249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.756623 (E_RNA) where: Base-Base interactions energy: -331.359 where: short stacking energy: -137.338 Base-Backbone interact. energy: -0.529 local terms energy: -158.868680 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -470.968287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.968287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.884778 (E_RNA) where: Base-Base interactions energy: -338.687 where: short stacking energy: -148.300 Base-Backbone interact. energy: -0.680 local terms energy: -132.517870 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -616.720229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.720229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.291980 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -185.937 Base-Backbone interact. energy: -0.590 local terms energy: -183.798461 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -56.869 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: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -616.363717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.363717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.004236 (E_RNA) where: Base-Base interactions energy: -439.697 where: short stacking energy: -184.592 Base-Backbone interact. energy: -0.296 local terms energy: -178.011318 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -53.368 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: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -611.690348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.690348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.087309 (E_RNA) where: Base-Base interactions energy: -432.005 where: short stacking energy: -174.422 Base-Backbone interact. energy: -0.029 local terms energy: -180.052409 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -56.778 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -593.492693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.492693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.372583 (E_RNA) where: Base-Base interactions energy: -425.199 where: short stacking energy: -178.918 Base-Backbone interact. energy: 2.027 local terms energy: -172.200354 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -587.821361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923689 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -181.961 Base-Backbone interact. energy: -0.806 local terms energy: -163.481678 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -53.197 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: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -587.911226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.911226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.000892 (E_RNA) where: Base-Base interactions energy: -420.905 where: short stacking energy: -176.065 Base-Backbone interact. energy: -0.524 local terms energy: -168.571358 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -568.289882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.704876 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.006 local terms energy: -166.755124 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -560.576194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.576194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.903912 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -160.495 Base-Backbone interact. energy: 0.632 local terms energy: -163.862013 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -45.518 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: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -495.612002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.612002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.160190 (E_RNA) where: Base-Base interactions energy: -348.881 where: short stacking energy: -141.438 Base-Backbone interact. energy: -1.066 local terms energy: -148.213048 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -481.642163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.642163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.772366 (E_RNA) where: Base-Base interactions energy: -335.994 where: short stacking energy: -133.765 Base-Backbone interact. energy: -0.168 local terms energy: -147.609938 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -628.889402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.889402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.888518 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -186.100 Base-Backbone interact. energy: -0.350 local terms energy: -194.427446 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -55.784 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -614.402142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.402142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.530095 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -181.980 Base-Backbone interact. energy: -0.136 local terms energy: -195.686401 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -60.828 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -604.351871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.351871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.481868 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -184.568 Base-Backbone interact. energy: -0.011 local terms energy: -170.984804 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -53.074 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: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -593.249990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060204 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.338 local terms energy: -180.075588 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -595.169840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.169840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119644 (E_RNA) where: Base-Base interactions energy: -415.790 where: short stacking energy: -177.019 Base-Backbone interact. energy: -1.737 local terms energy: -179.593239 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -56.399 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -576.047835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.047835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.584640 (E_RNA) where: Base-Base interactions energy: -412.359 where: short stacking energy: -176.477 Base-Backbone interact. energy: -0.071 local terms energy: -165.154949 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -53.573 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: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -574.593792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.593792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222328 (E_RNA) where: Base-Base interactions energy: -411.588 where: short stacking energy: -170.298 Base-Backbone interact. energy: 2.210 local terms energy: -166.844636 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -53.499 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: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -559.419594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.419594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.962616 (E_RNA) where: Base-Base interactions energy: -402.347 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.397 local terms energy: -159.218200 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -501.389264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.389264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.726843 (E_RNA) where: Base-Base interactions energy: -354.979 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.391 local terms energy: -148.357256 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -492.411324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.411324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.464329 (E_RNA) where: Base-Base interactions energy: -340.711 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.774 local terms energy: -152.979985 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -643.783311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.783311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.274546 (E_RNA) where: Base-Base interactions energy: -450.966 where: short stacking energy: -194.605 Base-Backbone interact. energy: -0.583 local terms energy: -193.725259 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -57.802 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -614.202208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.202208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.043875 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -189.361 Base-Backbone interact. energy: -0.180 local terms energy: -177.739412 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -55.644 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: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -608.791792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.791792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.830260 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -180.128 Base-Backbone interact. energy: -0.661 local terms energy: -174.868164 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -56.517 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -594.594754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.849486 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -179.745 Base-Backbone interact. energy: -0.378 local terms energy: -174.963521 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -53.856 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: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -579.448376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.448376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.482409 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.405 local terms energy: -159.820308 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -582.163785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.163785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.355091 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -177.349 Base-Backbone interact. energy: -0.274 local terms energy: -176.003613 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -55.706 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: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -556.120313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.120313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.929198 (E_RNA) where: Base-Base interactions energy: -381.528 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.083 local terms energy: -177.317973 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -554.226761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.226761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.232052 (E_RNA) where: Base-Base interactions energy: -392.411 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.491 local terms energy: -162.330100 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -53.982 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: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -503.810481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.810481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.101513 (E_RNA) where: Base-Base interactions energy: -350.402 where: short stacking energy: -142.998 Base-Backbone interact. energy: -0.970 local terms energy: -154.729816 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -46.123 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: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -491.410668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.410668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.713927 (E_RNA) where: Base-Base interactions energy: -345.040 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.125 local terms energy: -147.548658 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -620.049610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.049610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.708859 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -183.080 Base-Backbone interact. energy: 0.332 local terms energy: -195.159444 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -55.763 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -614.963998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.963998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.877408 (E_RNA) where: Base-Base interactions energy: -447.439 where: short stacking energy: -183.990 Base-Backbone interact. energy: -0.694 local terms energy: -168.744037 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -54.441 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: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -613.401593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.401593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.570468 (E_RNA) where: Base-Base interactions energy: -437.112 where: short stacking energy: -183.056 Base-Backbone interact. energy: -0.203 local terms energy: -178.255497 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -53.440 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: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -600.652061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.652061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.956252 (E_RNA) where: Base-Base interactions energy: -425.339 where: short stacking energy: -182.341 Base-Backbone interact. energy: -1.469 local terms energy: -176.148644 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -54.196 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -582.815805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.815805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351954 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.974 local terms energy: -162.106685 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -568.158969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.158969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.005923 (E_RNA) where: Base-Base interactions energy: -398.454 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.029 local terms energy: -171.523144 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -58.548 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: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -577.015821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.015821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.092028 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -182.462 Base-Backbone interact. energy: -0.808 local terms energy: -162.568496 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -544.151217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.151217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.119203 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.334 local terms energy: -160.803804 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -49.128 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: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -517.132495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.132495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.055697 (E_RNA) where: Base-Base interactions energy: -368.206 where: short stacking energy: -141.469 Base-Backbone interact. energy: -1.151 local terms energy: -150.699418 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -501.218201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.218201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.472950 (E_RNA) where: Base-Base interactions energy: -350.163 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.641 local terms energy: -153.669085 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -48.538 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: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -624.256352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.256352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.144225 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -190.976 Base-Backbone interact. energy: -0.707 local terms energy: -184.453243 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -60.377 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: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -616.292138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.292138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.705536 (E_RNA) where: Base-Base interactions energy: -429.890 where: short stacking energy: -186.932 Base-Backbone interact. energy: -0.388 local terms energy: -188.427239 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -56.513 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: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -614.968852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.968852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.411211 (E_RNA) where: Base-Base interactions energy: -441.887 where: short stacking energy: -185.941 Base-Backbone interact. energy: -0.595 local terms energy: -172.929246 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -58.304 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -595.224557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.227187 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -182.744 Base-Backbone interact. energy: -0.247 local terms energy: -165.928463 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: 2.003 (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: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -590.085845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.085845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564753 (E_RNA) where: Base-Base interactions energy: -420.564 where: short stacking energy: -174.958 Base-Backbone interact. energy: -0.495 local terms energy: -171.505922 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -585.281143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.073320 (E_RNA) where: Base-Base interactions energy: -429.490 where: short stacking energy: -179.433 Base-Backbone interact. energy: -0.174 local terms energy: -157.408449 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -568.319251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.319251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.922684 (E_RNA) where: Base-Base interactions energy: -404.832 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.037 local terms energy: -165.053762 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -51.336 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: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -528.603711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.603711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.644057 (E_RNA) where: Base-Base interactions energy: -384.173 where: short stacking energy: -164.385 Base-Backbone interact. energy: 0.986 local terms energy: -146.457189 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -47.943 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: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -499.655237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.655237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.759211 (E_RNA) where: Base-Base interactions energy: -357.535 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.103 local terms energy: -143.121615 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -526.515270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.515270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.411057 (E_RNA) where: Base-Base interactions energy: -390.850 where: short stacking energy: -162.227 Base-Backbone interact. energy: 2.605 local terms energy: -139.165927 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -45.336 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: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -632.755538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.755538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.037474 (E_RNA) where: Base-Base interactions energy: -448.144 where: short stacking energy: -193.926 Base-Backbone interact. energy: -0.441 local terms energy: -186.451928 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -56.199 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: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -618.760420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.760420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.061740 (E_RNA) where: Base-Base interactions energy: -440.500 where: short stacking energy: -185.617 Base-Backbone interact. energy: -0.554 local terms energy: -180.007550 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -57.061 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -608.570271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.570271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.405776 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -183.984 Base-Backbone interact. energy: -0.003 local terms energy: -177.636948 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -598.591639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.591639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.836398 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -183.424 Base-Backbone interact. energy: -0.592 local terms energy: -184.181705 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -55.308 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -591.946855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.946855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399782 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.377 local terms energy: -166.855226 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -582.187111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.223856 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.615 local terms energy: -165.292762 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -52.776 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: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -557.152373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.152373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.051338 (E_RNA) where: Base-Base interactions energy: -391.019 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.081 local terms energy: -167.951761 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -566.738778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.738778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954225 (E_RNA) where: Base-Base interactions energy: -407.054 where: short stacking energy: -177.795 Base-Backbone interact. energy: -0.569 local terms energy: -160.331246 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -51.062 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -515.389986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.389986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.360992 (E_RNA) where: Base-Base interactions energy: -356.909 where: short stacking energy: -151.501 Base-Backbone interact. energy: -0.649 local terms energy: -159.802412 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.888 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: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -473.567213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.567213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.389651 (E_RNA) where: Base-Base interactions energy: -343.810 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.711 local terms energy: -129.867750 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -622.800928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.800928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.315443 (E_RNA) where: Base-Base interactions energy: -443.551 where: short stacking energy: -191.149 Base-Backbone interact. energy: -0.287 local terms energy: -181.476964 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -56.869 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -617.968203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.968203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.848587 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -186.740 Base-Backbone interact. energy: -0.143 local terms energy: -186.373846 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -55.930 Dist. restrs. and SS energy: 1.880 (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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -610.856183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.856183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.591268 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -185.736 Base-Backbone interact. energy: -0.920 local terms energy: -179.804711 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -54.420 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: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -595.377190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.377190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561463 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -189.680 Base-Backbone interact. energy: 0.170 local terms energy: -167.820894 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -53.501 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: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -582.045803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.045803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.879106 (E_RNA) where: Base-Base interactions energy: -410.616 where: short stacking energy: -163.514 Base-Backbone interact. energy: 0.034 local terms energy: -172.296867 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -573.573061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517826 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -175.686 Base-Backbone interact. energy: -0.425 local terms energy: -166.750530 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -52.520 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -538.749086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.146598 (E_RNA) where: Base-Base interactions energy: -390.533 where: short stacking energy: -172.667 Base-Backbone interact. energy: -0.547 local terms energy: -150.066909 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -561.465801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.465801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.862245 (E_RNA) where: Base-Base interactions energy: -404.755 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.059 local terms energy: -158.048771 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -516.656811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.656811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168343 (E_RNA) where: Base-Base interactions energy: -379.160 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.805 local terms energy: -140.202707 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 3.512 (S_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: 383 Temperature: 1.350000 Total energy: -481.726437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.726437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.738872 (E_RNA) where: Base-Base interactions energy: -338.235 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.819 local terms energy: -144.684698 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -620.031698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.031698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.947494 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -187.865 Base-Backbone interact. energy: -0.414 local terms energy: -192.002068 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -604.326301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.326301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.406544 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -181.203 Base-Backbone interact. energy: -0.236 local terms energy: -176.224349 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -601.869109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.869109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.682561 (E_RNA) where: Base-Base interactions energy: -434.186 where: short stacking energy: -177.549 Base-Backbone interact. energy: -0.063 local terms energy: -169.432909 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -592.219601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.219601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.294282 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -183.909 Base-Backbone interact. energy: -0.472 local terms energy: -182.071684 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -54.846 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: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -589.503198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.503198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341738 (E_RNA) where: Base-Base interactions energy: -421.807 where: short stacking energy: -179.233 Base-Backbone interact. energy: 0.517 local terms energy: -171.051293 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -572.693670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.693670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132959 (E_RNA) where: Base-Base interactions energy: -407.646 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.177 local terms energy: -167.309846 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -54.528 Dist. restrs. and SS energy: 2.439 (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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -581.546249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.546249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.795633 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -177.675 Base-Backbone interact. energy: -0.006 local terms energy: -171.005543 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -55.933 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -525.074797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.074797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.981408 (E_RNA) where: Base-Base interactions energy: -351.329 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.245 local terms energy: -174.406724 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -485.962727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.962727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.424494 (E_RNA) where: Base-Base interactions energy: -348.252 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.096 local terms energy: -139.076353 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -494.304818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.304818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.039141 (E_RNA) where: Base-Base interactions energy: -352.305 where: short stacking energy: -158.200 Base-Backbone interact. energy: 0.588 local terms energy: -144.321747 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -627.262843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.262843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.065229 (E_RNA) where: Base-Base interactions energy: -437.713 where: short stacking energy: -189.541 Base-Backbone interact. energy: -0.001 local terms energy: -191.351072 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -616.480323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.480323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.979812 (E_RNA) where: Base-Base interactions energy: -438.345 where: short stacking energy: -185.866 Base-Backbone interact. energy: -0.253 local terms energy: -180.382038 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -612.152068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.152068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.710628 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -184.058 Base-Backbone interact. energy: -0.009 local terms energy: -178.348209 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -584.150479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.910079 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.735 local terms energy: -166.863793 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 2.760 (S_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: 385 Temperature: 1.100000 Total energy: -592.168418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.812279 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -175.587 Base-Backbone interact. energy: -0.067 local terms energy: -180.397986 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -53.201 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: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -581.412975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.085807 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.467 local terms energy: -174.503843 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -57.109 Dist. restrs. and SS energy: 2.673 (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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -553.886811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.886811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.124236 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.407 local terms energy: -170.730288 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -54.016 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -544.104456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.104456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.045040 (E_RNA) where: Base-Base interactions energy: -379.235 where: short stacking energy: -161.927 Base-Backbone interact. energy: -1.011 local terms energy: -166.799468 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -514.195067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.195067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.388305 (E_RNA) where: Base-Base interactions energy: -365.508 where: short stacking energy: -169.814 Base-Backbone interact. energy: -1.507 local terms energy: -148.373496 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -502.579340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.579340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.102458 (E_RNA) where: Base-Base interactions energy: -366.078 where: short stacking energy: -141.401 Base-Backbone interact. energy: 0.052 local terms energy: -138.076747 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -629.414278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.414278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.069216 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -193.498 Base-Backbone interact. energy: -0.044 local terms energy: -189.089781 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -57.134 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: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -606.660793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.660793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.050406 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -193.285 Base-Backbone interact. energy: -0.366 local terms energy: -177.439813 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -600.763272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.605843 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -175.662 Base-Backbone interact. energy: -0.290 local terms energy: -172.434576 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -598.482591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.482591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.197741 (E_RNA) where: Base-Base interactions energy: -430.663 where: short stacking energy: -178.328 Base-Backbone interact. energy: 0.661 local terms energy: -170.195912 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -54.088 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: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -591.948489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.948489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.394945 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -168.367 Base-Backbone interact. energy: -1.069 local terms energy: -175.463270 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -58.244 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -586.354720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.354720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.649162 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -180.937 Base-Backbone interact. energy: -0.262 local terms energy: -170.999009 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -576.566355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.566355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.785033 (E_RNA) where: Base-Base interactions energy: -411.541 where: short stacking energy: -176.979 Base-Backbone interact. energy: -0.467 local terms energy: -166.777241 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 2.219 (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: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -540.522461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.522461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.843416 (E_RNA) where: Base-Base interactions energy: -379.809 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.295 local terms energy: -161.739552 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -499.670878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.670878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.765583 (E_RNA) where: Base-Base interactions energy: -369.813 where: short stacking energy: -150.150 Base-Backbone interact. energy: -1.335 local terms energy: -130.618164 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -38.854 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: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -540.511373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.511373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.597850 (E_RNA) where: Base-Base interactions energy: -390.269 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.398 local terms energy: -151.930966 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -630.582091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.582091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.773377 (E_RNA) where: Base-Base interactions energy: -444.020 where: short stacking energy: -183.057 Base-Backbone interact. energy: -0.780 local terms energy: -187.972810 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -55.508 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: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -613.999832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.999832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.745289 (E_RNA) where: Base-Base interactions energy: -435.410 where: short stacking energy: -184.780 Base-Backbone interact. energy: -0.428 local terms energy: -180.907912 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -53.553 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: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -603.776361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.145681 (E_RNA) where: Base-Base interactions energy: -433.268 where: short stacking energy: -189.357 Base-Backbone interact. energy: -0.875 local terms energy: -172.001972 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -53.685 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: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -593.711425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.297091 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -177.593 Base-Backbone interact. energy: -0.868 local terms energy: -170.821399 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -581.228526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.852069 (E_RNA) where: Base-Base interactions energy: -410.478 where: short stacking energy: -179.173 Base-Backbone interact. energy: -0.015 local terms energy: -172.358606 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -569.362477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.332807 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -174.078 Base-Backbone interact. energy: -1.138 local terms energy: -168.558843 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -549.175992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.175992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.101553 (E_RNA) where: Base-Base interactions energy: -395.664 where: short stacking energy: -162.105 Base-Backbone interact. energy: 1.507 local terms energy: -156.944214 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -550.453365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.453365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.942144 (E_RNA) where: Base-Base interactions energy: -395.579 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.216 local terms energy: -155.146649 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -476.469969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.469969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.768799 (E_RNA) where: Base-Base interactions energy: -353.333 where: short stacking energy: -137.048 Base-Backbone interact. energy: -0.510 local terms energy: -123.925973 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -515.704642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.704642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.273638 (E_RNA) where: Base-Base interactions energy: -375.618 where: short stacking energy: -159.174 Base-Backbone interact. energy: 0.373 local terms energy: -142.029323 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -48.940 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -630.422454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.422454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.482875 (E_RNA) where: Base-Base interactions energy: -439.730 where: short stacking energy: -186.931 Base-Backbone interact. energy: -0.288 local terms energy: -191.465364 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -613.251488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.251488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.373977 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -173.267 Base-Backbone interact. energy: -1.097 local terms energy: -179.087567 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -615.655959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.655959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.147978 (E_RNA) where: Base-Base interactions energy: -443.880 where: short stacking energy: -194.334 Base-Backbone interact. energy: -0.772 local terms energy: -172.495751 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -594.181221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.095203 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -175.181 Base-Backbone interact. energy: -0.660 local terms energy: -177.696962 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -56.836 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -580.399699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.399699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.947436 (E_RNA) where: Base-Base interactions energy: -408.416 where: short stacking energy: -180.690 Base-Backbone interact. energy: -0.504 local terms energy: -173.026908 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -591.941155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.941155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246807 (E_RNA) where: Base-Base interactions energy: -409.075 where: short stacking energy: -182.783 Base-Backbone interact. energy: -0.005 local terms energy: -184.166399 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -553.704317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.704317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290041 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.844 local terms energy: -159.153653 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -547.144623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.144623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.223252 (E_RNA) where: Base-Base interactions energy: -400.514 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.519 local terms energy: -148.190404 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -4.643 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: 2.079 (S_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: 388 Temperature: 1.300000 Total energy: -523.917764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.917764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.578124 (E_RNA) where: Base-Base interactions energy: -383.406 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.093 local terms energy: -143.079388 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -481.528046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.528046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.210372 (E_RNA) where: Base-Base interactions energy: -339.247 where: short stacking energy: -144.703 Base-Backbone interact. energy: -0.756 local terms energy: -143.208055 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -624.430331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.430331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.189537 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -193.259 Base-Backbone interact. energy: -0.010 local terms energy: -192.010312 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -618.457867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.457867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.813813 (E_RNA) where: Base-Base interactions energy: -445.768 where: short stacking energy: -189.523 Base-Backbone interact. energy: -0.287 local terms energy: -175.759537 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -58.735 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -592.323888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.323888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.191370 (E_RNA) where: Base-Base interactions energy: -424.518 where: short stacking energy: -180.514 Base-Backbone interact. energy: -0.649 local terms energy: -168.024574 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -600.730902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.730902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.938821 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -179.583 Base-Backbone interact. energy: -0.820 local terms energy: -169.024553 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -596.927775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.927775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.843211 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -180.910 Base-Backbone interact. energy: -0.004 local terms energy: -175.172796 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -54.062 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: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -576.974672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.974672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.899019 (E_RNA) where: Base-Base interactions energy: -404.012 where: short stacking energy: -170.598 Base-Backbone interact. energy: -1.209 local terms energy: -173.677699 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -53.336 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -579.225624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071591 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -183.362 Base-Backbone interact. energy: -0.216 local terms energy: -166.063436 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -540.234032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.234032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.200492 (E_RNA) where: Base-Base interactions energy: -391.071 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.616 local terms energy: -150.513583 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -45.742 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -513.042056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.042056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.715946 (E_RNA) where: Base-Base interactions energy: -358.602 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.738 local terms energy: -155.375814 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -480.659486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.659486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.367895 (E_RNA) where: Base-Base interactions energy: -334.163 where: short stacking energy: -139.884 Base-Backbone interact. energy: 0.391 local terms energy: -149.595374 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -45.168 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: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -604.071438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.071438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.379833 (E_RNA) where: Base-Base interactions energy: -426.593 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.183 local terms energy: -178.604605 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -52.657 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: 390 Temperature: 0.950000 Total energy: -623.687582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.687582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.923443 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -181.735 Base-Backbone interact. energy: 0.113 local terms energy: -188.897029 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -55.958 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -606.383873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.672569 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -180.419 Base-Backbone interact. energy: -1.619 local terms energy: -186.295581 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -586.802549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.802549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099276 (E_RNA) where: Base-Base interactions energy: -403.435 where: short stacking energy: -164.192 Base-Backbone interact. energy: -1.509 local terms energy: -182.155783 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -590.079823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.079823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.682283 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -177.978 Base-Backbone interact. energy: -1.539 local terms energy: -165.779968 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -573.088959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.088959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.435900 (E_RNA) where: Base-Base interactions energy: -406.999 where: short stacking energy: -183.130 Base-Backbone interact. energy: 0.748 local terms energy: -168.184781 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -558.246642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.988823 (E_RNA) where: Base-Base interactions energy: -402.889 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.573 local terms energy: -156.526171 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -47.858 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -529.904162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.904162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.634469 (E_RNA) where: Base-Base interactions energy: -369.374 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.912 local terms energy: -161.348400 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -545.169754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.169754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.641804 (E_RNA) where: Base-Base interactions energy: -391.825 where: short stacking energy: -164.204 Base-Backbone interact. energy: 2.644 local terms energy: -158.461646 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -45.699 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: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -504.773589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.773589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.651111 (E_RNA) where: Base-Base interactions energy: -350.465 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.594 local terms energy: -154.592225 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -620.473433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.473433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.638379 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -176.494 Base-Backbone interact. energy: -0.378 local terms energy: -182.368472 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 2.165 (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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -614.245611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.245611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.432694 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -186.151 Base-Backbone interact. energy: -0.403 local terms energy: -181.540666 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -617.871204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.871204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.870953 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -187.376 Base-Backbone interact. energy: -0.573 local terms energy: -179.812370 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -55.817 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -596.150923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.150923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.459548 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -182.257 Base-Backbone interact. energy: 1.301 local terms energy: -184.947157 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -569.473656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.473656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.735468 (E_RNA) where: Base-Base interactions energy: -404.080 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.026 local terms energy: -166.630253 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.147 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: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -583.352151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.328825 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.656 local terms energy: -166.788095 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -58.133 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: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -566.424259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.424259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298314 (E_RNA) where: Base-Base interactions energy: -395.161 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.828 local terms energy: -172.309931 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -53.342 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: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -548.202167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.252282 (E_RNA) where: Base-Base interactions energy: -395.118 where: short stacking energy: -164.346 Base-Backbone interact. energy: 1.500 local terms energy: -157.634114 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -52.196 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: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -511.725975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.725975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.385566 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -156.957 Base-Backbone interact. energy: 0.981 local terms energy: -148.243089 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -497.497895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.497895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.280681 (E_RNA) where: Base-Base interactions energy: -352.232 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.666 local terms energy: -147.383321 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -629.532660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.532660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.944588 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -189.869 Base-Backbone interact. energy: -0.722 local terms energy: -187.477317 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -615.481993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.481993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.076683 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -187.275 Base-Backbone interact. energy: -0.338 local terms energy: -182.194812 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -56.811 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -596.729150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.729150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.673950 (E_RNA) where: Base-Base interactions energy: -419.895 where: short stacking energy: -175.484 Base-Backbone interact. energy: -0.887 local terms energy: -177.892768 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -50.991 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -614.408494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.408494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.591183 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -180.607 Base-Backbone interact. energy: -0.418 local terms energy: -187.081854 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -58.578 Dist. restrs. and SS energy: 2.183 (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: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -584.386822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.386822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.718035 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -176.435 Base-Backbone interact. energy: -0.331 local terms energy: -158.791635 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -576.269113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.269113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.619349 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -178.793 Base-Backbone interact. energy: 0.118 local terms energy: -162.927041 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -569.804711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.804711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.773514 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -175.788 Base-Backbone interact. energy: 0.291 local terms energy: -170.315606 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -555.319579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.319579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.055280 (E_RNA) where: Base-Base interactions energy: -398.091 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.005 local terms energy: -158.959581 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -54.175 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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -501.351182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.351182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.456303 (E_RNA) where: Base-Base interactions energy: -364.839 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.128 local terms energy: -138.489482 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -496.320974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.320974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.388205 (E_RNA) where: Base-Base interactions energy: -354.718 where: short stacking energy: -148.463 Base-Backbone interact. energy: -1.027 local terms energy: -143.642993 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -623.567615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.567615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.406088 (E_RNA) where: Base-Base interactions energy: -438.826 where: short stacking energy: -185.796 Base-Backbone interact. energy: -0.061 local terms energy: -186.519237 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -51.411 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: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -614.590189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.590189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.514373 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -189.475 Base-Backbone interact. energy: -0.009 local terms energy: -185.448046 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -56.012 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -595.962144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.962144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.291582 (E_RNA) where: Base-Base interactions energy: -420.069 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.046 local terms energy: -178.176956 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -55.369 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -592.180421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.180421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389278 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -180.536 Base-Backbone interact. energy: 0.721 local terms energy: -177.366705 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -584.940892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.940892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.901558 (E_RNA) where: Base-Base interactions energy: -408.831 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.012 local terms energy: -178.058707 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -593.592621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.592621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.450942 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -184.588 Base-Backbone interact. energy: -0.105 local terms energy: -156.718630 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -55.044 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: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -566.157383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.157383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.934735 (E_RNA) where: Base-Base interactions energy: -406.798 where: short stacking energy: -182.059 Base-Backbone interact. energy: -0.508 local terms energy: -160.628501 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -56.756 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -542.725033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.725033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171502 (E_RNA) where: Base-Base interactions energy: -382.583 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.966 local terms energy: -160.622358 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -534.136447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.136447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.201038 (E_RNA) where: Base-Base interactions energy: -377.205 where: short stacking energy: -140.062 Base-Backbone interact. energy: -0.025 local terms energy: -158.970422 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -498.801843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.801843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.921567 (E_RNA) where: Base-Base interactions energy: -352.180 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.203 local terms energy: -147.538773 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -615.849981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.849981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.587842 (E_RNA) where: Base-Base interactions energy: -437.388 where: short stacking energy: -190.880 Base-Backbone interact. energy: 2.029 local terms energy: -182.228614 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -57.405 Dist. restrs. and SS energy: 1.738 (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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -619.399467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.399467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.676437 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -185.483 Base-Backbone interact. energy: -0.197 local terms energy: -187.490936 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -614.812172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.812172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.983961 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -184.471 Base-Backbone interact. energy: -0.226 local terms energy: -175.352009 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -593.816434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.816434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.341590 (E_RNA) where: Base-Base interactions energy: -409.371 where: short stacking energy: -185.376 Base-Backbone interact. energy: -0.826 local terms energy: -185.144522 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -579.378251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.378251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558849 (E_RNA) where: Base-Base interactions energy: -413.166 where: short stacking energy: -173.365 Base-Backbone interact. energy: 1.013 local terms energy: -169.405321 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -573.558828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212381 (E_RNA) where: Base-Base interactions energy: -413.486 where: short stacking energy: -181.900 Base-Backbone interact. energy: -0.713 local terms energy: -162.013093 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -561.298649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.298649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.046041 (E_RNA) where: Base-Base interactions energy: -396.026 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.582 local terms energy: -166.437964 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -552.034406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.952897 (E_RNA) where: Base-Base interactions energy: -400.483 where: short stacking energy: -173.739 Base-Backbone interact. energy: 1.750 local terms energy: -155.220602 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -532.361563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.361563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.464399 (E_RNA) where: Base-Base interactions energy: -375.491 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.065 local terms energy: -157.908456 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -48.866 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: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -496.495150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.495150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.673757 (E_RNA) where: Base-Base interactions energy: -345.854 where: short stacking energy: -149.510 Base-Backbone interact. energy: -1.192 local terms energy: -151.628325 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -50.259 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: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -627.067054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.067054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.143080 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -186.239 Base-Backbone interact. energy: -0.685 local terms energy: -187.789994 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -608.594859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.594859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.088208 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -179.492 Base-Backbone interact. energy: 2.356 local terms energy: -186.117481 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -55.996 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -615.285987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.285987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.316492 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -176.062 Base-Backbone interact. energy: -1.462 local terms energy: -186.573598 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -57.629 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -597.193051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.193051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.668184 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -183.652 Base-Backbone interact. energy: 0.565 local terms energy: -169.650292 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -589.064614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.064614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.634664 (E_RNA) where: Base-Base interactions energy: -418.694 where: short stacking energy: -178.461 Base-Backbone interact. energy: -0.124 local terms energy: -171.816437 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -54.313 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: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -585.156400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.156400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489366 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -184.372 Base-Backbone interact. energy: -0.346 local terms energy: -167.522051 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. 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: -536.550554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.550554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.199720 (E_RNA) where: Base-Base interactions energy: -382.091 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.834 local terms energy: -156.274244 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -523.835706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.835706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.455934 (E_RNA) where: Base-Base interactions energy: -372.768 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.034 local terms energy: -152.653810 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.496 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -551.803386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.803386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.459418 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -161.661 Base-Backbone interact. energy: 0.705 local terms energy: -167.137053 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -51.508 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: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -492.640322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.640322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.525429 (E_RNA) where: Base-Base interactions energy: -358.759 where: short stacking energy: -145.607 Base-Backbone interact. energy: -0.058 local terms energy: -135.708185 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -632.524885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.524885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.953031 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -193.225 Base-Backbone interact. energy: -0.284 local terms energy: -191.697320 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -58.333 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: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -621.993050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.993050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.839985 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -188.129 Base-Backbone interact. energy: -0.868 local terms energy: -191.331782 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -59.162 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: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -608.023481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.023481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.338929 (E_RNA) where: Base-Base interactions energy: -423.160 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.171 local terms energy: -186.007860 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -607.357831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.357831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.862618 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -178.108 Base-Backbone interact. energy: -0.189 local terms energy: -183.192184 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -56.671 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -601.210874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.210874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.147553 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -180.128 Base-Backbone interact. energy: 0.665 local terms energy: -179.598010 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -58.736 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: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -568.318702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.318702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886669 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.691 local terms energy: -170.716806 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -52.894 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: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -559.499555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.499555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.146399 (E_RNA) where: Base-Base interactions energy: -395.829 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.057 local terms energy: -164.261030 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -538.056619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.056619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.425648 (E_RNA) where: Base-Base interactions energy: -387.038 where: short stacking energy: -170.180 Base-Backbone interact. energy: 0.106 local terms energy: -151.493425 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -499.103691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.103691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.170630 (E_RNA) where: Base-Base interactions energy: -344.113 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.970 local terms energy: -156.087315 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -541.937838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.937838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.383000 (E_RNA) where: Base-Base interactions energy: -380.226 where: short stacking energy: -161.456 Base-Backbone interact. energy: -1.139 local terms energy: -162.017928 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.094 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: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -623.288172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.288172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.655411 (E_RNA) where: Base-Base interactions energy: -437.876 where: short stacking energy: -181.074 Base-Backbone interact. energy: -0.308 local terms energy: -187.471079 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -57.419 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -618.822945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.822945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.866731 (E_RNA) where: Base-Base interactions energy: -439.534 where: short stacking energy: -194.724 Base-Backbone interact. energy: -0.828 local terms energy: -181.504667 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -606.785325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.785325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.130384 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -184.391 Base-Backbone interact. energy: 0.170 local terms energy: -165.790342 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -53.889 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -598.229411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.229411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.004977 (E_RNA) where: Base-Base interactions energy: -419.077 where: short stacking energy: -178.491 Base-Backbone interact. energy: -1.097 local terms energy: -179.830865 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -54.201 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: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -593.572804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.572804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.342770 (E_RNA) where: Base-Base interactions energy: -415.134 where: short stacking energy: -180.263 Base-Backbone interact. energy: -0.002 local terms energy: -180.206750 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -577.214425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763427 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -173.232 Base-Backbone interact. energy: -0.192 local terms energy: -174.009694 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -57.158 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: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -554.831477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.831477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.628043 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.100 local terms energy: -152.659659 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -560.024065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.024065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.200827 (E_RNA) where: Base-Base interactions energy: -386.490 where: short stacking energy: -166.548 Base-Backbone interact. energy: -1.957 local terms energy: -172.753416 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -50.159 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -487.726672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.726672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.729780 (E_RNA) where: Base-Base interactions energy: -350.202 where: short stacking energy: -137.739 Base-Backbone interact. energy: 0.111 local terms energy: -139.639074 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -532.291183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.291183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.912755 (E_RNA) where: Base-Base interactions energy: -388.617 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.291 local terms energy: -146.005027 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -627.840488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.840488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.571041 (E_RNA) where: Base-Base interactions energy: -440.238 where: short stacking energy: -185.524 Base-Backbone interact. energy: -0.081 local terms energy: -190.251226 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -56.935 Dist. restrs. and SS energy: 2.731 (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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -616.928590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.928590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.386635 (E_RNA) where: Base-Base interactions energy: -437.066 where: short stacking energy: -185.230 Base-Backbone interact. energy: -1.111 local terms energy: -181.209956 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -607.988372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.988372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.314582 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -187.391 Base-Backbone interact. energy: 0.794 local terms energy: -174.755113 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -54.884 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -601.533524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.533524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.503467 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -180.687 Base-Backbone interact. energy: 1.371 local terms energy: -181.467072 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -594.389841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.389841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.583471 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -173.493 Base-Backbone interact. energy: 0.157 local terms energy: -183.507292 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -54.568 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -587.283022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.249298 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -180.285 Base-Backbone interact. energy: -0.597 local terms energy: -171.997279 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 2.966 (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: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -573.770545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.770545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365667 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -183.986 Base-Backbone interact. energy: -0.716 local terms energy: -170.961405 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -558.412098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.412098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.693250 (E_RNA) where: Base-Base interactions energy: -400.143 where: short stacking energy: -153.896 Base-Backbone interact. energy: 0.141 local terms energy: -160.691853 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -48.711 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -512.923606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.923606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.846919 (E_RNA) where: Base-Base interactions energy: -368.134 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.251 local terms energy: -145.462259 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -42.947 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: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -497.429323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.429323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.902794 (E_RNA) where: Base-Base interactions energy: -352.304 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.305 local terms energy: -145.292912 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -630.107881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.107881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.909344 (E_RNA) where: Base-Base interactions energy: -447.135 where: short stacking energy: -181.625 Base-Backbone interact. energy: -0.806 local terms energy: -183.968274 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -612.605284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.605284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.143463 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -179.466 Base-Backbone interact. energy: -0.034 local terms energy: -183.536315 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -58.618 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: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -612.554211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.554211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.753694 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.228 local terms energy: -178.315304 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -589.967656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.967656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.292877 (E_RNA) where: Base-Base interactions energy: -419.489 where: short stacking energy: -176.054 Base-Backbone interact. energy: -0.443 local terms energy: -172.361426 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -51.660 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: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -585.179226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.179226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015748 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.470 local terms energy: -166.606188 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -55.849 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -575.173667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.173667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.851437 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -167.078 Base-Backbone interact. energy: -1.058 local terms energy: -164.693010 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -570.805701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.805701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.554361 (E_RNA) where: Base-Base interactions energy: -407.826 where: short stacking energy: -180.519 Base-Backbone interact. energy: -0.008 local terms energy: -164.721038 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -57.319 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: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -558.899003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.899003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.881580 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -174.641 Base-Backbone interact. energy: -0.097 local terms energy: -169.449147 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.323 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: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -502.793425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.793425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.358251 (E_RNA) where: Base-Base interactions energy: -351.728 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.116 local terms energy: -153.514417 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -477.666095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.666095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.238635 (E_RNA) where: Base-Base interactions energy: -338.471 where: short stacking energy: -143.722 Base-Backbone interact. energy: 0.996 local terms energy: -142.763130 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -33.615 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: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -628.184293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.184293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.200741 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -187.854 Base-Backbone interact. energy: -0.957 local terms energy: -185.856671 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -623.925007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.925007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.768160 (E_RNA) where: Base-Base interactions energy: -441.092 where: short stacking energy: -197.778 Base-Backbone interact. energy: -0.083 local terms energy: -184.593578 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -55.567 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: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -596.986089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.986089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.966945 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -184.071 Base-Backbone interact. energy: -0.636 local terms energy: -165.469529 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -55.461 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: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -611.885615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.885615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.949228 (E_RNA) where: Base-Base interactions energy: -424.777 where: short stacking energy: -184.450 Base-Backbone interact. energy: -0.024 local terms energy: -189.148184 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -595.049241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.049241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.513574 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -176.232 Base-Backbone interact. energy: -0.004 local terms energy: -176.039642 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -53.924 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -578.695101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.695101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626859 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -168.743 Base-Backbone interact. energy: -1.834 local terms energy: -186.769543 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -572.397592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.397592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.843393 (E_RNA) where: Base-Base interactions energy: -402.951 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.044 local terms energy: -170.848859 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -555.090278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.090278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.608001 (E_RNA) where: Base-Base interactions energy: -393.502 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.323 local terms energy: -162.783013 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -498.043603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.043603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.540925 (E_RNA) where: Base-Base interactions energy: -355.231 where: short stacking energy: -144.318 Base-Backbone interact. energy: -1.092 local terms energy: -143.218527 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -47.009 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: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -456.928314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.928314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.715023 (E_RNA) where: Base-Base interactions energy: -337.403 where: short stacking energy: -138.455 Base-Backbone interact. energy: -1.169 local terms energy: -121.143009 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -34.097 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: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -625.710609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.710609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.939474 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -197.146 Base-Backbone interact. energy: 1.956 local terms energy: -190.090710 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -57.995 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -611.018334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.018334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.470513 (E_RNA) where: Base-Base interactions energy: -440.813 where: short stacking energy: -191.466 Base-Backbone interact. energy: -0.005 local terms energy: -171.652916 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -606.521074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.521074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.947061 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -187.380 Base-Backbone interact. energy: -0.099 local terms energy: -177.708034 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -55.243 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -605.708519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.708519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.261366 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -183.681 Base-Backbone interact. energy: -0.314 local terms energy: -174.469530 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -56.912 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -581.607584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.607584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.879513 (E_RNA) where: Base-Base interactions energy: -405.166 where: short stacking energy: -173.494 Base-Backbone interact. energy: 0.274 local terms energy: -177.987561 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -51.876 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -571.415429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.041443 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.953 local terms energy: -171.919720 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -557.248301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.248301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.169787 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -168.454 Base-Backbone interact. energy: 0.223 local terms energy: -145.880324 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -45.625 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: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -546.346000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.346000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.192556 (E_RNA) where: Base-Base interactions energy: -383.147 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.204 local terms energy: -164.840783 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -52.198 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: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -520.843060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.843060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.510678 (E_RNA) where: Base-Base interactions energy: -367.219 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.897 local terms energy: -154.394133 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -46.847 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: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -487.564964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.564964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.842697 (E_RNA) where: Base-Base interactions energy: -349.760 where: short stacking energy: -140.194 Base-Backbone interact. energy: 3.476 local terms energy: -141.559457 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -625.246444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.246444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.014110 (E_RNA) where: Base-Base interactions energy: -446.936 where: short stacking energy: -190.711 Base-Backbone interact. energy: -0.565 local terms energy: -179.512612 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -611.142661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.142661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.008996 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -185.905 Base-Backbone interact. energy: 0.205 local terms energy: -180.718688 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -605.675466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.675466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.157996 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -179.385 Base-Backbone interact. energy: -0.305 local terms energy: -175.408734 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -55.773 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -609.117655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.117655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.414705 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -183.962 Base-Backbone interact. energy: -0.630 local terms energy: -180.231875 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -54.581 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -593.920429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887033 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -180.748 Base-Backbone interact. energy: -0.708 local terms energy: -174.372531 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -574.657446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.657446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.694749 (E_RNA) where: Base-Base interactions energy: -400.551 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.568 local terms energy: -175.575590 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -52.001 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: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -548.131466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.131466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.893628 (E_RNA) where: Base-Base interactions energy: -384.228 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.408 local terms energy: -165.258060 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -533.755991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.755991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.687592 (E_RNA) where: Base-Base interactions energy: -384.076 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.289 local terms energy: -152.322038 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -516.880993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.880993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.673895 (E_RNA) where: Base-Base interactions energy: -375.764 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.642 local terms energy: -142.267238 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -40.679 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -504.982491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.982491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.531474 (E_RNA) where: Base-Base interactions energy: -359.586 where: short stacking energy: -157.063 Base-Backbone interact. energy: -1.797 local terms energy: -147.148401 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -632.546264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.546264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.407948 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -190.753 Base-Backbone interact. energy: -0.867 local terms energy: -192.125482 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -57.532 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: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -619.492651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.492651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.738612 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -187.439 Base-Backbone interact. energy: -0.209 local terms energy: -181.558332 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -50.944 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: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -604.098668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.098668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.172429 (E_RNA) where: Base-Base interactions energy: -433.695 where: short stacking energy: -178.816 Base-Backbone interact. energy: -0.034 local terms energy: -171.443791 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -54.826 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: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -602.440135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.440135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.528306 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -179.415 Base-Backbone interact. energy: -0.606 local terms energy: -177.125062 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -607.872984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.872984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.632384 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -186.682 Base-Backbone interact. energy: -1.209 local terms energy: -177.747735 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -52.475 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: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -567.451893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.451893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.190391 (E_RNA) where: Base-Base interactions energy: -396.031 where: short stacking energy: -177.711 Base-Backbone interact. energy: -0.419 local terms energy: -173.740367 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -549.590445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.590445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.796444 (E_RNA) where: Base-Base interactions energy: -389.173 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.275 local terms energy: -160.348783 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -490.563130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.563130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.128368 (E_RNA) where: Base-Base interactions energy: -344.235 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.393 local terms energy: -147.499990 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -43.078 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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -515.397112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.397112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.236303 (E_RNA) where: Base-Base interactions energy: -372.310 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.176 local terms energy: -146.750391 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -519.534472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.534472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.815192 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -154.201 Base-Backbone interact. energy: 1.044 local terms energy: -131.501325 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -44.613 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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -636.265890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.265890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.630203 (E_RNA) where: Base-Base interactions energy: -448.040 where: short stacking energy: -185.480 Base-Backbone interact. energy: -0.004 local terms energy: -189.586398 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -58.157 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -603.941050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.941050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.374316 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -181.708 Base-Backbone interact. energy: -0.600 local terms energy: -189.006481 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -56.211 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -601.363807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.363807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.658960 (E_RNA) where: Base-Base interactions energy: -424.364 where: short stacking energy: -185.681 Base-Backbone interact. energy: -0.472 local terms energy: -179.822830 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -596.034793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.034793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.087600 (E_RNA) where: Base-Base interactions energy: -427.403 where: short stacking energy: -188.078 Base-Backbone interact. energy: 0.076 local terms energy: -170.760313 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -571.281304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.281304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.914220 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -175.249 Base-Backbone interact. energy: -0.223 local terms energy: -168.594353 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -51.133 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: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -574.256656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.256656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510882 (E_RNA) where: Base-Base interactions energy: -404.964 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.345 local terms energy: -170.201220 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -551.575402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.575402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.367179 (E_RNA) where: Base-Base interactions energy: -392.024 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.307 local terms energy: -162.036322 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -496.250349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.250349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.005804 (E_RNA) where: Base-Base interactions energy: -354.940 where: short stacking energy: -134.979 Base-Backbone interact. energy: -1.251 local terms energy: -142.814402 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 2.755 (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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -516.179467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.179467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.345266 (E_RNA) where: Base-Base interactions energy: -362.733 where: short stacking energy: -149.099 Base-Backbone interact. energy: 1.009 local terms energy: -156.621130 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -502.676796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.676796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.901143 (E_RNA) where: Base-Base interactions energy: -361.075 where: short stacking energy: -158.801 Base-Backbone interact. energy: -1.588 local terms energy: -143.238356 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -624.278804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.278804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.801723 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.920 local terms energy: -180.391804 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -54.440 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: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -610.355037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.355037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.303695 (E_RNA) where: Base-Base interactions energy: -437.257 where: short stacking energy: -189.814 Base-Backbone interact. energy: -0.014 local terms energy: -175.032765 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -55.368 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: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -613.235371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.235371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.427814 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -187.671 Base-Backbone interact. energy: -0.240 local terms energy: -185.100773 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -59.549 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: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -595.496471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.496471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.163629 (E_RNA) where: Base-Base interactions energy: -420.092 where: short stacking energy: -179.750 Base-Backbone interact. energy: -0.226 local terms energy: -176.845518 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -58.961 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -574.721953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.721953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.718655 (E_RNA) where: Base-Base interactions energy: -408.827 where: short stacking energy: -174.220 Base-Backbone interact. energy: -0.086 local terms energy: -167.805907 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -52.471 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: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -578.957685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848251 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -179.739 Base-Backbone interact. energy: -0.728 local terms energy: -167.518955 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -51.805 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: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -558.903669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.903669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.868506 (E_RNA) where: Base-Base interactions energy: -396.539 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.541 local terms energy: -163.788923 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -48.176 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: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -510.301883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.301883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.278078 (E_RNA) where: Base-Base interactions energy: -369.575 where: short stacking energy: -148.506 Base-Backbone interact. energy: -1.229 local terms energy: -141.473999 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -515.871635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.871635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.475227 (E_RNA) where: Base-Base interactions energy: -354.469 where: short stacking energy: -149.952 Base-Backbone interact. energy: -1.094 local terms energy: -161.912845 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -45.474 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: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -487.183215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.183215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.827567 (E_RNA) where: Base-Base interactions energy: -351.905 where: short stacking energy: -141.966 Base-Backbone interact. energy: -1.127 local terms energy: -136.795499 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -45.137 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: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -637.199930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.199930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.120030 (E_RNA) where: Base-Base interactions energy: -448.833 where: short stacking energy: -184.212 Base-Backbone interact. energy: -0.333 local terms energy: -189.953480 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -59.204 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -615.414360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.414360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.759231 (E_RNA) where: Base-Base interactions energy: -430.488 where: short stacking energy: -189.302 Base-Backbone interact. energy: -0.397 local terms energy: -186.874370 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -54.019 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: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -614.485825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.485825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.779449 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -191.777 Base-Backbone interact. energy: -0.686 local terms energy: -177.234398 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -55.312 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: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -595.620732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.620732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113999 (E_RNA) where: Base-Base interactions energy: -421.984 where: short stacking energy: -181.884 Base-Backbone interact. energy: -0.240 local terms energy: -173.890014 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -573.793818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.793818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311847 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.003 local terms energy: -169.700112 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -567.807047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.807047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.680268 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.021 local terms energy: -164.465475 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -517.963126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.963126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384338 (E_RNA) where: Base-Base interactions energy: -361.591 where: short stacking energy: -147.504 Base-Backbone interact. energy: -0.318 local terms energy: -157.475772 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -560.623417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.623417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.543038 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -174.061 Base-Backbone interact. energy: -0.870 local terms energy: -160.769405 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -52.234 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -530.300958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.300958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.196849 (E_RNA) where: Base-Base interactions energy: -360.998 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.611 local terms energy: -170.588343 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -514.325573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.325573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.685136 (E_RNA) where: Base-Base interactions energy: -377.001 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.221 local terms energy: -138.463142 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -624.914887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.914887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.761010 (E_RNA) where: Base-Base interactions energy: -437.432 where: short stacking energy: -183.326 Base-Backbone interact. energy: -0.932 local terms energy: -189.397293 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -55.001 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -618.298504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.298504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.592787 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -191.919 Base-Backbone interact. energy: -0.280 local terms energy: -178.354878 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -607.994153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.994153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.763404 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -178.154 Base-Backbone interact. energy: -0.151 local terms energy: -186.532966 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -58.122 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: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -596.573629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.573629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.699371 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -175.389 Base-Backbone interact. energy: -0.767 local terms energy: -170.118684 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -588.259883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.259883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663714 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -182.637 Base-Backbone interact. energy: -0.346 local terms energy: -160.773742 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -54.023 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -570.927202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.927202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933589 (E_RNA) where: Base-Base interactions energy: -396.255 where: short stacking energy: -145.384 Base-Backbone interact. energy: -0.073 local terms energy: -175.606483 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -552.198580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.198580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.275690 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.007 local terms energy: -157.159020 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -51.764 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -564.097170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.847884 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.480 local terms energy: -158.748710 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 2.751 (S_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: -520.781471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.781471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.176870 (E_RNA) where: Base-Base interactions energy: -369.951 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.121 local terms energy: -153.105170 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -480.255313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.255313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.843040 (E_RNA) where: Base-Base interactions energy: -346.422 where: short stacking energy: -136.014 Base-Backbone interact. energy: -1.305 local terms energy: -135.116607 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -622.117724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.117724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.542167 (E_RNA) where: Base-Base interactions energy: -441.557 where: short stacking energy: -177.591 Base-Backbone interact. energy: -0.421 local terms energy: -182.564371 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -613.609759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.609759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.818989 (E_RNA) where: Base-Base interactions energy: -441.904 where: short stacking energy: -182.436 Base-Backbone interact. energy: -0.031 local terms energy: -174.884276 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -595.299432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.299432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.935741 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -177.865 Base-Backbone interact. energy: -0.082 local terms energy: -173.292730 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -597.723296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.723296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814762 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -174.465 Base-Backbone interact. energy: -1.193 local terms energy: -160.965020 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -55.317 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -584.567982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.567982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.992501 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -157.688 Base-Backbone interact. energy: -2.598 local terms energy: -171.619343 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -52.184 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: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -588.257907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.944711 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -183.694 Base-Backbone interact. energy: -0.133 local terms energy: -164.194853 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -571.729670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.729670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.052565 (E_RNA) where: Base-Base interactions energy: -416.788 where: short stacking energy: -180.520 Base-Backbone interact. energy: -0.539 local terms energy: -157.724666 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 3.323 (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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -539.202299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.202299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.418777 (E_RNA) where: Base-Base interactions energy: -386.211 where: short stacking energy: -154.314 Base-Backbone interact. energy: 0.276 local terms energy: -155.484183 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 2.216 (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: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -500.778450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.778450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.854841 (E_RNA) where: Base-Base interactions energy: -363.218 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.707 local terms energy: -138.930261 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -512.849663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.849663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.760260 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -144.312 Base-Backbone interact. energy: -0.636 local terms energy: -145.896708 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -626.092149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.092149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.737137 (E_RNA) where: Base-Base interactions energy: -439.286 where: short stacking energy: -197.331 Base-Backbone interact. energy: -0.802 local terms energy: -187.648350 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -604.800420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.800420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.745251 (E_RNA) where: Base-Base interactions energy: -439.076 where: short stacking energy: -185.999 Base-Backbone interact. energy: -0.077 local terms energy: -167.592424 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -55.281 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -601.777924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.332111 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -182.056 Base-Backbone interact. energy: 3.744 local terms energy: -174.820943 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -599.600282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.600282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.641961 (E_RNA) where: Base-Base interactions energy: -414.227 where: short stacking energy: -184.491 Base-Backbone interact. energy: -0.293 local terms energy: -187.121674 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -597.889207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.889207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.163754 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -182.501 Base-Backbone interact. energy: -0.007 local terms energy: -170.364295 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -585.873263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.873263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.501332 (E_RNA) where: Base-Base interactions energy: -418.190 where: short stacking energy: -176.931 Base-Backbone interact. energy: 0.928 local terms energy: -170.239749 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -54.235 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -568.169313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.169313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.610102 (E_RNA) where: Base-Base interactions energy: -400.656 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.049 local terms energy: -168.905600 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -52.898 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -555.054969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.054969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.169082 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -173.968 Base-Backbone interact. energy: -0.031 local terms energy: -156.643304 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -520.906757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.906757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.118978 (E_RNA) where: Base-Base interactions energy: -374.990 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.384 local terms energy: -147.744892 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -497.328136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.328136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.789606 (E_RNA) where: Base-Base interactions energy: -347.476 where: short stacking energy: -144.161 Base-Backbone interact. energy: -0.017 local terms energy: -150.296539 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -618.565525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.565525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.178729 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -184.115 Base-Backbone interact. energy: -0.751 local terms energy: -177.943261 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -53.889 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: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -623.852266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.852266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.275992 (E_RNA) where: Base-Base interactions energy: -434.658 where: short stacking energy: -181.448 Base-Backbone interact. energy: -1.497 local terms energy: -189.121251 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -617.351720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.351720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.831838 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -186.867 Base-Backbone interact. energy: -0.379 local terms energy: -185.351319 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -60.118 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -599.717689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.717689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.105794 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -184.627 Base-Backbone interact. energy: -0.644 local terms energy: -179.228999 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -54.421 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -584.727181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.727181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.145216 (E_RNA) where: Base-Base interactions energy: -418.882 where: short stacking energy: -181.415 Base-Backbone interact. energy: -1.073 local terms energy: -168.190185 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -577.388168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.388168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.795252 (E_RNA) where: Base-Base interactions energy: -406.280 where: short stacking energy: -176.317 Base-Backbone interact. energy: 0.672 local terms energy: -172.187123 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -577.369640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.369640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.504594 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -172.593 Base-Backbone interact. energy: -1.135 local terms energy: -165.515091 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -549.722152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.722152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.259799 (E_RNA) where: Base-Base interactions energy: -399.674 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.365 local terms energy: -151.220791 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -518.340404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.340404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.910608 (E_RNA) where: Base-Base interactions energy: -369.617 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.077 local terms energy: -150.216612 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -46.357 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: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -517.676535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.676535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.100345 (E_RNA) where: Base-Base interactions energy: -371.619 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.284 local terms energy: -149.196949 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -624.412535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.412535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.024839 (E_RNA) where: Base-Base interactions energy: -446.255 where: short stacking energy: -188.811 Base-Backbone interact. energy: -1.441 local terms energy: -179.329584 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -55.606 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -616.410673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.410673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.135340 (E_RNA) where: Base-Base interactions energy: -442.148 where: short stacking energy: -189.060 Base-Backbone interact. energy: -0.091 local terms energy: -175.895951 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -57.249 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: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -607.269986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.269986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.550541 (E_RNA) where: Base-Base interactions energy: -420.109 where: short stacking energy: -176.493 Base-Backbone interact. energy: -0.635 local terms energy: -187.806544 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -55.376 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: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -598.669032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.669032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.670516 (E_RNA) where: Base-Base interactions energy: -421.210 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.592 local terms energy: -178.868497 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -52.157 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -584.723118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.766170 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.363 local terms energy: -181.282391 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -577.862835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.122092 (E_RNA) where: Base-Base interactions energy: -410.028 where: short stacking energy: -180.113 Base-Backbone interact. energy: -0.422 local terms energy: -168.672366 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -58.405 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -574.333832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.333832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.772647 (E_RNA) where: Base-Base interactions energy: -392.478 where: short stacking energy: -179.062 Base-Backbone interact. energy: -0.271 local terms energy: -187.023454 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -52.611 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: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -571.683063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.683063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.435944 (E_RNA) where: Base-Base interactions energy: -409.581 where: short stacking energy: -181.500 Base-Backbone interact. energy: -0.141 local terms energy: -164.713876 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -57.450 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: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -524.370107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.370107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.216710 (E_RNA) where: Base-Base interactions energy: -370.855 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.106 local terms energy: -155.255898 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -42.866 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: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -499.708746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.708746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.335355 (E_RNA) where: Base-Base interactions energy: -359.379 where: short stacking energy: -133.888 Base-Backbone interact. energy: -1.578 local terms energy: -141.379312 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -630.783899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.783899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.204175 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -180.804 Base-Backbone interact. energy: -0.618 local terms energy: -193.327892 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -56.454 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -609.882127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.882127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.701757 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -179.570 Base-Backbone interact. energy: -0.265 local terms energy: -184.680459 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -55.391 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -610.723777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.723777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.353802 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -176.055 Base-Backbone interact. energy: -0.004 local terms energy: -174.873800 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -588.873606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.873606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826155 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -183.073 Base-Backbone interact. energy: -0.003 local terms energy: -168.727151 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -593.806403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.806403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.245406 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -172.752 Base-Backbone interact. energy: 2.031 local terms energy: -174.023111 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -577.520151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.520151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.640717 (E_RNA) where: Base-Base interactions energy: -403.912 where: short stacking energy: -177.398 Base-Backbone interact. energy: 0.361 local terms energy: -176.090546 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -574.594651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.991686 (E_RNA) where: Base-Base interactions energy: -405.729 where: short stacking energy: -179.752 Base-Backbone interact. energy: -1.508 local terms energy: -169.754655 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -553.461635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.461635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.859949 (E_RNA) where: Base-Base interactions energy: -400.028 where: short stacking energy: -161.150 Base-Backbone interact. energy: -1.009 local terms energy: -154.822900 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 2.398 (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: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -510.967799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.967799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.197837 (E_RNA) where: Base-Base interactions energy: -351.822 where: short stacking energy: -141.088 Base-Backbone interact. energy: 1.587 local terms energy: -161.962037 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 1.230 (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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -523.278767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.278767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.439842 (E_RNA) where: Base-Base interactions energy: -375.012 where: short stacking energy: -164.149 Base-Backbone interact. energy: 0.547 local terms energy: -150.974207 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -620.490385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.490385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.337596 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -183.411 Base-Backbone interact. energy: -0.259 local terms energy: -182.717093 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -57.487 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: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -621.806760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.806760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.961511 (E_RNA) where: Base-Base interactions energy: -456.346 where: short stacking energy: -189.355 Base-Backbone interact. energy: -0.245 local terms energy: -168.370528 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -53.031 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: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -620.176217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.176217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.108294 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -188.361 Base-Backbone interact. energy: -0.420 local terms energy: -186.989745 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -56.882 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: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -601.691760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.691760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042578 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -188.008 Base-Backbone interact. energy: -0.005 local terms energy: -174.065650 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -591.584027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.584027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.989905 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -178.471 Base-Backbone interact. energy: -0.449 local terms energy: -179.746292 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -575.549855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.549855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.781172 (E_RNA) where: Base-Base interactions energy: -410.808 where: short stacking energy: -181.298 Base-Backbone interact. energy: -0.913 local terms energy: -166.059844 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -559.067678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.067678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.799932 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -171.712 Base-Backbone interact. energy: 1.077 local terms energy: -167.259771 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -541.690844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.690844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.653354 (E_RNA) where: Base-Base interactions energy: -390.625 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.199 local terms energy: -153.829015 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -543.967837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.967837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.857014 (E_RNA) where: Base-Base interactions energy: -379.384 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.243 local terms energy: -166.229599 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -55.777 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: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -523.584017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.584017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.249598 (E_RNA) where: Base-Base interactions energy: -371.586 where: short stacking energy: -159.945 Base-Backbone interact. energy: 0.198 local terms energy: -153.862277 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -613.594062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.594062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.854978 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -186.901 Base-Backbone interact. energy: 0.362 local terms energy: -178.255526 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -614.323151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.323151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.631601 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -186.169 Base-Backbone interact. energy: 0.103 local terms energy: -182.616591 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -55.981 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: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -602.654751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.654751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825064 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -168.917 Base-Backbone interact. energy: 1.177 local terms energy: -177.659641 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: 2.170 (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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -603.911886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.911886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.532082 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -185.586 Base-Backbone interact. energy: -0.213 local terms energy: -188.578586 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -57.429 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: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -587.512088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.512088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.445598 (E_RNA) where: Base-Base interactions energy: -421.978 where: short stacking energy: -184.286 Base-Backbone interact. energy: -0.255 local terms energy: -166.212882 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -52.132 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: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -580.712689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.712689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467211 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -182.314 Base-Backbone interact. energy: -0.848 local terms energy: -165.834898 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: 1.755 (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: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -572.328223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.328223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.160764 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -173.509 Base-Backbone interact. energy: 1.032 local terms energy: -155.800414 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -543.956597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.956597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.327162 (E_RNA) where: Base-Base interactions energy: -396.330 where: short stacking energy: -163.092 Base-Backbone interact. energy: 0.996 local terms energy: -149.992740 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -534.102433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.102433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.955807 (E_RNA) where: Base-Base interactions energy: -378.411 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.902 local terms energy: -157.642686 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -534.236291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.236291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.799266 (E_RNA) where: Base-Base interactions energy: -380.920 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.705 local terms energy: -153.173537 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -611.490633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.490633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.426658 (E_RNA) where: Base-Base interactions energy: -443.482 where: short stacking energy: -178.015 Base-Backbone interact. energy: -0.743 local terms energy: -169.202183 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -616.210449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.210449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.466059 (E_RNA) where: Base-Base interactions energy: -441.013 where: short stacking energy: -190.852 Base-Backbone interact. energy: -0.168 local terms energy: -177.284827 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: 2.256 (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: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -595.901316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.901316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.969632 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.658 local terms energy: -173.744699 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -588.896275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.896275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.675352 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -178.206 Base-Backbone interact. energy: -0.480 local terms energy: -164.467899 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -52.221 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -592.724866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.724866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.020998 (E_RNA) where: Base-Base interactions energy: -414.306 where: short stacking energy: -178.512 Base-Backbone interact. energy: -0.271 local terms energy: -180.443404 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 2.296 (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: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -568.857326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.857326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685098 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.100 local terms energy: -161.032771 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: 2.828 (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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -561.526366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.526366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.392496 (E_RNA) where: Base-Base interactions energy: -398.487 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.030 local terms energy: -164.874706 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -554.453560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.453560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.476492 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -155.458 Base-Backbone interact. energy: -1.602 local terms energy: -155.758453 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -539.097121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.097121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.191944 (E_RNA) where: Base-Base interactions energy: -394.663 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.016 local terms energy: -146.512931 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -51.345 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: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -510.460110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.460110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.289710 (E_RNA) where: Base-Base interactions energy: -359.076 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.833 local terms energy: -151.380463 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -633.834993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.834993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.094245 (E_RNA) where: Base-Base interactions energy: -440.336 where: short stacking energy: -190.354 Base-Backbone interact. energy: 0.047 local terms energy: -195.806088 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -606.204700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.204700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.204459 (E_RNA) where: Base-Base interactions energy: -419.084 where: short stacking energy: -175.461 Base-Backbone interact. energy: -0.998 local terms energy: -188.122411 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -614.361177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.361177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.544371 (E_RNA) where: Base-Base interactions energy: -439.598 where: short stacking energy: -187.408 Base-Backbone interact. energy: -0.169 local terms energy: -175.776598 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -56.114 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -588.634725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.634725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394703 (E_RNA) where: Base-Base interactions energy: -406.652 where: short stacking energy: -178.986 Base-Backbone interact. energy: -1.232 local terms energy: -184.511139 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -54.624 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -577.269215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220806 (E_RNA) where: Base-Base interactions energy: -416.209 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.180 local terms energy: -162.831290 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -576.857018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.397657 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -176.435 Base-Backbone interact. energy: -0.010 local terms energy: -172.571991 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -568.279675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.279675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087161 (E_RNA) where: Base-Base interactions energy: -410.059 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.215 local terms energy: -159.813063 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -537.832062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.832062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.310563 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -165.472 Base-Backbone interact. energy: 1.347 local terms energy: -157.126211 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -545.228247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.715001 (E_RNA) where: Base-Base interactions energy: -390.950 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.657 local terms energy: -154.108315 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -53.787 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -522.667198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.667198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.190078 (E_RNA) where: Base-Base interactions energy: -373.508 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.576 local terms energy: -150.106399 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -619.340231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.340231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.335987 (E_RNA) where: Base-Base interactions energy: -442.131 where: short stacking energy: -186.153 Base-Backbone interact. energy: -0.413 local terms energy: -179.791556 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: 2.996 (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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -622.711338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.711338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.356832 (E_RNA) where: Base-Base interactions energy: -435.997 where: short stacking energy: -176.121 Base-Backbone interact. energy: -0.242 local terms energy: -188.118038 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -596.864475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.864475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.220295 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -176.585 Base-Backbone interact. energy: 0.190 local terms energy: -176.732782 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -608.329439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.329439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.165260 (E_RNA) where: Base-Base interactions energy: -425.289 where: short stacking energy: -184.056 Base-Backbone interact. energy: 0.019 local terms energy: -185.894315 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -55.976 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: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -572.732253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.299692 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -174.621 Base-Backbone interact. energy: -0.202 local terms energy: -169.879611 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -568.011226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.011226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.934637 (E_RNA) where: Base-Base interactions energy: -396.184 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.762 local terms energy: -172.989025 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -57.208 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: 417 Temperature: 1.200000 Total energy: -570.877565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.877565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.851955 (E_RNA) where: Base-Base interactions energy: -397.542 where: short stacking energy: -178.641 Base-Backbone interact. energy: 1.298 local terms energy: -177.608075 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -555.756911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.756911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550849 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.134 local terms energy: -165.047273 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -538.815868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.815868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.496770 (E_RNA) where: Base-Base interactions energy: -390.075 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.593 local terms energy: -149.828892 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -52.315 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: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -504.286250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.286250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.838679 (E_RNA) where: Base-Base interactions energy: -360.267 where: short stacking energy: -149.835 Base-Backbone interact. energy: 0.131 local terms energy: -146.703113 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -615.102897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.102897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.970665 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.002 local terms energy: -185.324478 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -54.628 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: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -623.600466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.600466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.541144 (E_RNA) where: Base-Base interactions energy: -448.876 where: short stacking energy: -188.163 Base-Backbone interact. energy: -1.021 local terms energy: -175.644397 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -54.048 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -595.923962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.923962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533937 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -183.946 Base-Backbone interact. energy: 1.206 local terms energy: -170.491767 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -598.542014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.542014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.166733 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -184.057 Base-Backbone interact. energy: -0.717 local terms energy: -182.776495 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -57.296 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: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -579.675698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.675698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275845 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -183.123 Base-Backbone interact. energy: 1.275 local terms energy: -161.158573 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -563.150951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.150951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753229 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.301 local terms energy: -161.530067 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -557.905630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.905630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.102689 (E_RNA) where: Base-Base interactions energy: -389.470 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.573 local terms energy: -171.058895 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -571.173460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.173460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.693476 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.029 local terms energy: -170.807101 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -54.907 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: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -539.740908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.740908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.820221 (E_RNA) where: Base-Base interactions energy: -383.370 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.306 local terms energy: -159.144007 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -477.790781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.790781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.036637 (E_RNA) where: Base-Base interactions energy: -337.668 where: short stacking energy: -134.051 Base-Backbone interact. energy: -2.623 local terms energy: -139.745575 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -34.586 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: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -612.823486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.823486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.351417 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -191.101 Base-Backbone interact. energy: -0.479 local terms energy: -175.666083 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 1.528 (S_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: -633.408021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.408021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.322591 (E_RNA) where: Base-Base interactions energy: -447.001 where: short stacking energy: -184.444 Base-Backbone interact. energy: -0.169 local terms energy: -187.152834 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -54.574 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -604.652702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.652702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.648460 (E_RNA) where: Base-Base interactions energy: -440.820 where: short stacking energy: -189.559 Base-Backbone interact. energy: -0.800 local terms energy: -164.028406 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -601.031218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.031218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.354015 (E_RNA) where: Base-Base interactions energy: -431.012 where: short stacking energy: -176.595 Base-Backbone interact. energy: -1.359 local terms energy: -169.983172 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -588.510901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.510901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.598278 (E_RNA) where: Base-Base interactions energy: -405.061 where: short stacking energy: -181.405 Base-Backbone interact. energy: 1.263 local terms energy: -185.799972 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -580.202974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.202974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536150 (E_RNA) where: Base-Base interactions energy: -415.452 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.150 local terms energy: -166.933756 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: 2.333 (S_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: 419 Temperature: 1.200000 Total energy: -552.725847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.725847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.101749 (E_RNA) where: Base-Base interactions energy: -402.501 where: short stacking energy: -172.939 Base-Backbone interact. energy: -1.270 local terms energy: -151.331190 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -569.930251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.930251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767592 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.948 local terms energy: -142.629587 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -530.779221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.779221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.610442 (E_RNA) where: Base-Base interactions energy: -368.273 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.171 local terms energy: -165.166522 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -483.142150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.142150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.148147 (E_RNA) where: Base-Base interactions energy: -345.214 where: short stacking energy: -137.758 Base-Backbone interact. energy: 2.103 local terms energy: -142.037831 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -622.522352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.522352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.359189 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -195.480 Base-Backbone interact. energy: -0.002 local terms energy: -188.111869 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -56.477 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -615.927439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.927439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.205174 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -186.084 Base-Backbone interact. energy: -0.879 local terms energy: -182.595577 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -609.162941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.162941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.953851 (E_RNA) where: Base-Base interactions energy: -431.710 where: short stacking energy: -190.813 Base-Backbone interact. energy: -1.343 local terms energy: -177.901342 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 1.791 (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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -607.633473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.633473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.070312 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.517 local terms energy: -173.947670 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -52.735 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: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -581.918486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.918486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.097795 (E_RNA) where: Base-Base interactions energy: -409.148 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.131 local terms energy: -174.819022 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -569.143209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.143209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.750110 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.680 local terms energy: -164.019262 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -557.630059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.630059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068879 (E_RNA) where: Base-Base interactions energy: -395.844 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.710 local terms energy: -161.514440 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -566.285959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.994069 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -178.180 Base-Backbone interact. energy: 0.820 local terms energy: -156.374231 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -57.398 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -529.930183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.930183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.400468 (E_RNA) where: Base-Base interactions energy: -375.089 where: short stacking energy: -163.257 Base-Backbone interact. energy: 1.617 local terms energy: -159.927724 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -47.816 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: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -531.280913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.280913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.457211 (E_RNA) where: Base-Base interactions energy: -373.132 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.024 local terms energy: -160.301633 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -628.664379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.664379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.904384 (E_RNA) where: Base-Base interactions energy: -449.554 where: short stacking energy: -186.593 Base-Backbone interact. energy: 0.057 local terms energy: -181.407511 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -618.661417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.661417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.581785 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -178.378 Base-Backbone interact. energy: -0.223 local terms energy: -186.133777 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -57.840 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: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -607.028865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.028865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.946109 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -183.008 Base-Backbone interact. energy: 0.864 local terms energy: -179.261508 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -54.368 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: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -592.996591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.060479 (E_RNA) where: Base-Base interactions energy: -416.399 where: short stacking energy: -177.416 Base-Backbone interact. energy: -0.018 local terms energy: -177.642849 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -587.392072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.392072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.905422 (E_RNA) where: Base-Base interactions energy: -413.743 where: short stacking energy: -180.378 Base-Backbone interact. energy: 3.499 local terms energy: -178.661072 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -54.336 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: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -578.510443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.510443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797340 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -178.990 Base-Backbone interact. energy: -1.122 local terms energy: -160.308952 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 2.287 (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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -553.895599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.953018 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -158.923 Base-Backbone interact. energy: -1.549 local terms energy: -159.718749 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 2.057 (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: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -560.950378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.694065 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.829 local terms energy: -157.720202 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 2.744 (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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -489.954799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.954799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.369217 (E_RNA) where: Base-Base interactions energy: -351.381 where: short stacking energy: -145.308 Base-Backbone interact. energy: -1.099 local terms energy: -140.888528 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -511.885173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.885173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.904893 (E_RNA) where: Base-Base interactions energy: -370.651 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.356 local terms energy: -143.897553 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -616.446707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.446707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.997905 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -178.448 Base-Backbone interact. energy: -0.860 local terms energy: -181.720797 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -53.558 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -621.281228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.281228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.582532 (E_RNA) where: Base-Base interactions energy: -443.270 where: short stacking energy: -188.577 Base-Backbone interact. energy: -0.006 local terms energy: -179.307048 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -55.795 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: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -612.513194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.513194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.232349 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -184.675 Base-Backbone interact. energy: -0.801 local terms energy: -178.720936 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -55.979 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -583.223704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.205598 (E_RNA) where: Base-Base interactions energy: -417.416 where: short stacking energy: -179.349 Base-Backbone interact. energy: 0.938 local terms energy: -168.727496 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -52.840 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: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -580.891332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245929 (E_RNA) where: Base-Base interactions energy: -414.291 where: short stacking energy: -176.368 Base-Backbone interact. energy: -0.300 local terms energy: -168.655063 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -54.860 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -572.385744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.385744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.068073 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.439 local terms energy: -161.285819 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: 2.682 (S_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: 422 Temperature: 1.200000 Total energy: -567.009156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035127 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.556 local terms energy: -177.219104 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 3.026 (S_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: 422 Temperature: 1.250000 Total energy: -538.313919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.313919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.721865 (E_RNA) where: Base-Base interactions energy: -385.883 where: short stacking energy: -149.591 Base-Backbone interact. energy: -0.134 local terms energy: -154.704887 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -495.745464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.745464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.301790 (E_RNA) where: Base-Base interactions energy: -348.059 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.682 local terms energy: -148.560342 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -432.390320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.390320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.211929 (E_RNA) where: Base-Base interactions energy: -301.016 where: short stacking energy: -143.558 Base-Backbone interact. energy: -0.161 local terms energy: -136.034550 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -42.175 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: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -634.888545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.888545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.694608 (E_RNA) where: Base-Base interactions energy: -453.758 where: short stacking energy: -187.921 Base-Backbone interact. energy: -0.863 local terms energy: -182.073222 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -602.569815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.569815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.672024 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -190.299 Base-Backbone interact. energy: -2.146 local terms energy: -167.845875 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -55.530 Dist. restrs. and SS energy: 2.102 (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: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -600.358468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.358468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200219 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -175.221 Base-Backbone interact. energy: -0.241 local terms energy: -176.868057 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -50.426 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: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -607.219442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.219442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.912013 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.292 local terms energy: -181.319325 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -597.813519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.813519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.287650 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -180.694 Base-Backbone interact. energy: -1.469 local terms energy: -179.429445 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -57.762 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -564.908760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.908760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.513456 (E_RNA) where: Base-Base interactions energy: -401.879 where: short stacking energy: -167.500 Base-Backbone interact. energy: 0.215 local terms energy: -164.849444 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -52.920 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: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -565.536469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.536469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.940972 (E_RNA) where: Base-Base interactions energy: -396.981 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.121 local terms energy: -168.838512 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -56.417 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -542.857306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.857306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.065806 (E_RNA) where: Base-Base interactions energy: -388.316 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.656 local terms energy: -155.094429 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -539.180597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.180597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.822168 (E_RNA) where: Base-Base interactions energy: -389.022 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.450 local terms energy: -152.349852 where: bonds (distance) C4'-P energy: -9.766 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -488.024900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.024900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.340388 (E_RNA) where: Base-Base interactions energy: -356.571 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.861 local terms energy: -132.908336 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -633.844082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.844082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.943673 (E_RNA) where: Base-Base interactions energy: -444.836 where: short stacking energy: -197.130 Base-Backbone interact. energy: -0.720 local terms energy: -190.387733 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -55.879 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -615.228257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.228257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.128366 (E_RNA) where: Base-Base interactions energy: -438.299 where: short stacking energy: -185.456 Base-Backbone interact. energy: 0.010 local terms energy: -179.840128 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -604.199905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.199905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.639900 (E_RNA) where: Base-Base interactions energy: -428.431 where: short stacking energy: -179.332 Base-Backbone interact. energy: -0.127 local terms energy: -177.081905 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -603.166996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.166996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.023488 (E_RNA) where: Base-Base interactions energy: -441.393 where: short stacking energy: -182.457 Base-Backbone interact. energy: -0.034 local terms energy: -163.595604 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -578.221407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.221407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.607108 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -177.292 Base-Backbone interact. energy: -0.492 local terms energy: -175.073550 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -587.009192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.843065 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -176.407 Base-Backbone interact. energy: -0.467 local terms energy: -179.258322 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -54.678 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: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -573.262014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.905708 (E_RNA) where: Base-Base interactions energy: -404.110 where: short stacking energy: -173.795 Base-Backbone interact. energy: 0.866 local terms energy: -173.662044 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -542.979064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.979064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.814984 (E_RNA) where: Base-Base interactions energy: -381.378 where: short stacking energy: -161.068 Base-Backbone interact. energy: 1.856 local terms energy: -165.293481 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -543.763299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.763299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.315112 (E_RNA) where: Base-Base interactions energy: -385.332 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.592 local terms energy: -161.390625 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -56.570 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: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -508.394552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.394552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.133120 (E_RNA) where: Base-Base interactions energy: -368.446 where: short stacking energy: -143.291 Base-Backbone interact. energy: -0.953 local terms energy: -140.733425 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -42.556 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: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -628.916594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.916594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.200751 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -193.910 Base-Backbone interact. energy: -0.474 local terms energy: -191.081102 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -58.198 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -609.461952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.461952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.783122 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -189.829 Base-Backbone interact. energy: -0.175 local terms energy: -187.525813 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -594.891204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.891204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.510579 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -182.931 Base-Backbone interact. energy: -0.865 local terms energy: -167.742866 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -605.736579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.736579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.173870 (E_RNA) where: Base-Base interactions energy: -424.617 where: short stacking energy: -167.926 Base-Backbone interact. energy: -1.178 local terms energy: -182.378597 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -52.888 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -574.901983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.901983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237310 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -174.960 Base-Backbone interact. energy: -0.801 local terms energy: -161.885611 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -593.390238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.390238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907337 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -175.329 Base-Backbone interact. energy: -0.642 local terms energy: -175.096061 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -561.484033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.484033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.261097 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -178.265 Base-Backbone interact. energy: 1.634 local terms energy: -152.308898 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -53.127 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -539.530689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.530689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.993235 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.489 local terms energy: -148.476828 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -51.058 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: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -544.721428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.721428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.303213 (E_RNA) where: Base-Base interactions energy: -380.629 where: short stacking energy: -167.713 Base-Backbone interact. energy: 2.179 local terms energy: -167.854031 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -486.755306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.755306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.514936 (E_RNA) where: Base-Base interactions energy: -344.653 where: short stacking energy: -141.847 Base-Backbone interact. energy: -0.273 local terms energy: -144.588727 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 2.760 (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: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -646.091408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.091408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.729904 (E_RNA) where: Base-Base interactions energy: -468.374 where: short stacking energy: -199.035 Base-Backbone interact. energy: 0.126 local terms energy: -179.482111 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -58.886 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: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -607.935527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.935527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.464206 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -185.903 Base-Backbone interact. energy: -0.207 local terms energy: -172.908736 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -598.867991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.867991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.230587 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -178.958 Base-Backbone interact. energy: -0.236 local terms energy: -173.501944 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -595.953118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.953118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.841979 (E_RNA) where: Base-Base interactions energy: -415.200 where: short stacking energy: -181.423 Base-Backbone interact. energy: -0.564 local terms energy: -182.078841 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -584.613447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.220208 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -176.392 Base-Backbone interact. energy: -0.010 local terms energy: -178.685050 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -55.173 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: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -588.458943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.458943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476302 (E_RNA) where: Base-Base interactions energy: -420.649 where: short stacking energy: -175.537 Base-Backbone interact. energy: -0.011 local terms energy: -168.816221 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -552.090275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.090275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.907175 (E_RNA) where: Base-Base interactions energy: -391.678 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.857 local terms energy: -162.371449 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -559.936407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.936407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.513890 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -160.526 Base-Backbone interact. energy: 0.813 local terms energy: -174.869813 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -53.260 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -536.436126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.436126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.616715 (E_RNA) where: Base-Base interactions energy: -384.913 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.786 local terms energy: -151.918441 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -501.968723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.968723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.595401 (E_RNA) where: Base-Base interactions energy: -365.909 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.404 local terms energy: -137.282980 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -46.294 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -627.098637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.098637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.815999 (E_RNA) where: Base-Base interactions energy: -447.198 where: short stacking energy: -183.454 Base-Backbone interact. energy: -0.361 local terms energy: -182.257014 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -55.989 Dist. restrs. and SS energy: 2.717 (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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -620.947971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.947971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.124465 (E_RNA) where: Base-Base interactions energy: -444.179 where: short stacking energy: -182.112 Base-Backbone interact. energy: -0.717 local terms energy: -179.228090 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -59.401 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -613.219538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.219538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.685183 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -183.400 Base-Backbone interact. energy: -0.832 local terms energy: -182.259226 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -56.846 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -579.032080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.633450 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -168.342 Base-Backbone interact. energy: -1.045 local terms energy: -165.344728 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -593.910668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.910668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.032797 (E_RNA) where: Base-Base interactions energy: -424.417 where: short stacking energy: -185.349 Base-Backbone interact. energy: 0.081 local terms energy: -170.696953 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -57.721 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -598.778809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.778809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.976698 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -181.603 Base-Backbone interact. energy: -0.180 local terms energy: -170.911913 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -549.634371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.634371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.098939 (E_RNA) where: Base-Base interactions energy: -401.502 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.872 local terms energy: -149.724765 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 2.465 (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: 427 Temperature: 1.250000 Total energy: -573.820460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.820460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.532680 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -180.768 Base-Backbone interact. energy: -0.003 local terms energy: -161.656717 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -54.002 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -507.091284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.091284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.828300 (E_RNA) where: Base-Base interactions energy: -355.427 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.146 local terms energy: -152.255290 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -489.405407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.405407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.618715 (E_RNA) where: Base-Base interactions energy: -369.862 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.089 local terms energy: -121.667130 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -625.100585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.100585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.667546 (E_RNA) where: Base-Base interactions energy: -446.344 where: short stacking energy: -197.452 Base-Backbone interact. energy: 1.860 local terms energy: -182.182659 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -57.002 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -623.356530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.356530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.955180 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -186.880 Base-Backbone interact. energy: 0.498 local terms energy: -192.472152 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -607.466758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.466758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.689003 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -181.176 Base-Backbone interact. energy: -0.708 local terms energy: -177.087367 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -596.669901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.669901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.662402 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -177.135 Base-Backbone interact. energy: 1.312 local terms energy: -187.551637 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -52.532 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: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -578.699411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.699411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.401820 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -182.214 Base-Backbone interact. energy: -0.105 local terms energy: -178.688625 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -53.108 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: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -574.752175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.752175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.497842 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.367 local terms energy: -169.138023 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -55.591 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -576.433454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.433454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438824 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -177.492 Base-Backbone interact. energy: -0.289 local terms energy: -161.566884 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 2.005 (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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -556.208166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.208166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431389 (E_RNA) where: Base-Base interactions energy: -408.094 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.124 local terms energy: -150.212911 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.406 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: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -499.964267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.964267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.395076 (E_RNA) where: Base-Base interactions energy: -346.078 where: short stacking energy: -143.594 Base-Backbone interact. energy: -0.115 local terms energy: -154.202234 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -455.010878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.010878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.081648 (E_RNA) where: Base-Base interactions energy: -323.938 where: short stacking energy: -135.483 Base-Backbone interact. energy: -1.333 local terms energy: -131.811317 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 2.071 (S_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: -627.218039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.218039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.950980 (E_RNA) where: Base-Base interactions energy: -449.079 where: short stacking energy: -189.313 Base-Backbone interact. energy: 0.069 local terms energy: -179.940371 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -620.070140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.070140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.584807 (E_RNA) where: Base-Base interactions energy: -436.165 where: short stacking energy: -176.932 Base-Backbone interact. energy: -0.108 local terms energy: -186.311320 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -608.911490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.911490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.418967 (E_RNA) where: Base-Base interactions energy: -422.470 where: short stacking energy: -184.308 Base-Backbone interact. energy: -0.161 local terms energy: -187.787130 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -604.107100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.107100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.995234 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -177.850 Base-Backbone interact. energy: -0.585 local terms energy: -176.678494 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -55.662 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: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -592.108328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.108328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.819088 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.180 local terms energy: -171.993101 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -592.744280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.744280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933028 (E_RNA) where: Base-Base interactions energy: -410.577 where: short stacking energy: -165.240 Base-Backbone interact. energy: -1.293 local terms energy: -181.063139 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -56.622 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -572.155759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.155759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105765 (E_RNA) where: Base-Base interactions energy: -408.364 where: short stacking energy: -179.595 Base-Backbone interact. energy: -0.109 local terms energy: -165.632750 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 1.950 (S_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: 429 Temperature: 1.250000 Total energy: -533.728289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.728289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.004610 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.504 local terms energy: -145.965915 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -500.486126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.486126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.514667 (E_RNA) where: Base-Base interactions energy: -364.061 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.273 local terms energy: -137.180105 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -39.369 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -451.638907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.638907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.662332 (E_RNA) where: Base-Base interactions energy: -324.133 where: short stacking energy: -124.183 Base-Backbone interact. energy: -0.538 local terms energy: -130.990589 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -626.706108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.706108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.112827 (E_RNA) where: Base-Base interactions energy: -442.864 where: short stacking energy: -185.457 Base-Backbone interact. energy: -0.885 local terms energy: -184.363827 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -626.120852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.120852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.710132 (E_RNA) where: Base-Base interactions energy: -451.091 where: short stacking energy: -194.427 Base-Backbone interact. energy: -0.038 local terms energy: -177.580677 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -56.303 Dist. restrs. and SS energy: 2.589 (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: 430 Temperature: 1.000000 Total energy: -606.643578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.643578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.075149 (E_RNA) where: Base-Base interactions energy: -421.557 where: short stacking energy: -182.608 Base-Backbone interact. energy: -0.004 local terms energy: -187.513788 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -55.934 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -600.089009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.089009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.496039 (E_RNA) where: Base-Base interactions energy: -428.083 where: short stacking energy: -186.291 Base-Backbone interact. energy: -0.002 local terms energy: -174.411002 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -589.025992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.492276 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -178.565 Base-Backbone interact. energy: -0.003 local terms energy: -176.535274 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -56.833 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -583.087266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.087266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.119329 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.090 local terms energy: -163.871794 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -56.846 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -564.742801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.742801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.561419 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -165.706 Base-Backbone interact. energy: -1.125 local terms energy: -162.009962 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -532.208214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.208214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.678300 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.968 local terms energy: -161.373018 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -50.306 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: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -509.601853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.601853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.087410 (E_RNA) where: Base-Base interactions energy: -344.409 where: short stacking energy: -143.027 Base-Backbone interact. energy: -1.944 local terms energy: -164.734687 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -456.690881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.690881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.865209 (E_RNA) where: Base-Base interactions energy: -318.103 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.775 local terms energy: -144.986947 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -635.638043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.638043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.486515 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -190.597 Base-Backbone interact. energy: -0.277 local terms energy: -192.706241 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -609.141397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.141397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.570060 (E_RNA) where: Base-Base interactions energy: -437.018 where: short stacking energy: -187.169 Base-Backbone interact. energy: -0.029 local terms energy: -174.523050 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -52.453 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: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -601.906895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.374071 (E_RNA) where: Base-Base interactions energy: -418.778 where: short stacking energy: -182.203 Base-Backbone interact. energy: -0.287 local terms energy: -185.308348 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -53.663 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -588.133043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.133043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.531564 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -177.541 Base-Backbone interact. energy: -0.844 local terms energy: -177.576585 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -54.132 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -573.190466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.190466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.446008 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.474 local terms energy: -171.978752 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 2.256 (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: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -565.664539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.713971 (E_RNA) where: Base-Base interactions energy: -400.256 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.407 local terms energy: -166.051419 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -560.415509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.415509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.032238 (E_RNA) where: Base-Base interactions energy: -401.201 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.145 local terms energy: -161.686751 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -54.512 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: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -536.660332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.660332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.057209 (E_RNA) where: Base-Base interactions energy: -382.711 where: short stacking energy: -150.301 Base-Backbone interact. energy: -0.741 local terms energy: -155.605093 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -528.265970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.265970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.847146 (E_RNA) where: Base-Base interactions energy: -371.282 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.340 local terms energy: -159.226106 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -502.268691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.268691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.933915 (E_RNA) where: Base-Base interactions energy: -354.679 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.224 local terms energy: -149.030630 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -627.486712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.486712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.242639 (E_RNA) where: Base-Base interactions energy: -450.768 where: short stacking energy: -186.191 Base-Backbone interact. energy: -0.642 local terms energy: -178.833064 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -53.798 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -617.465923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.465923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.774121 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -179.080 Base-Backbone interact. energy: -0.283 local terms energy: -190.677742 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -54.170 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: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -621.072593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.072593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.880868 (E_RNA) where: Base-Base interactions energy: -433.264 where: short stacking energy: -186.006 Base-Backbone interact. energy: -0.110 local terms energy: -189.506918 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -57.142 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -570.448982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.448982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.891612 (E_RNA) where: Base-Base interactions energy: -401.391 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.273 local terms energy: -171.227215 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -583.532467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.532467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.944237 (E_RNA) where: Base-Base interactions energy: -411.406 where: short stacking energy: -179.630 Base-Backbone interact. energy: -0.502 local terms energy: -173.036802 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -54.564 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: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -570.514753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.514753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.110458 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -161.153 Base-Backbone interact. energy: -1.247 local terms energy: -166.799798 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -52.802 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: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -562.904809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.904809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.565570 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.410 local terms energy: -167.303611 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -549.426958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.426958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.035638 (E_RNA) where: Base-Base interactions energy: -394.254 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.500 local terms energy: -156.282189 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -534.835709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.835709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.557014 (E_RNA) where: Base-Base interactions energy: -374.651 where: short stacking energy: -159.337 Base-Backbone interact. energy: 0.560 local terms energy: -162.465325 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -53.533 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -516.330053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.330053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.496858 (E_RNA) where: Base-Base interactions energy: -362.254 where: short stacking energy: -146.663 Base-Backbone interact. energy: -1.751 local terms energy: -155.492573 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -625.888845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.888845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.165602 (E_RNA) where: Base-Base interactions energy: -443.436 where: short stacking energy: -192.876 Base-Backbone interact. energy: -0.456 local terms energy: -183.273411 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -622.416231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.416231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.452732 (E_RNA) where: Base-Base interactions energy: -439.190 where: short stacking energy: -188.364 Base-Backbone interact. energy: -0.281 local terms energy: -185.982059 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -57.374 Dist. restrs. and SS energy: 3.037 (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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -601.234224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.246625 (E_RNA) where: Base-Base interactions energy: -424.701 where: short stacking energy: -188.484 Base-Backbone interact. energy: -0.650 local terms energy: -177.895570 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -596.236989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.236989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374661 (E_RNA) where: Base-Base interactions energy: -433.307 where: short stacking energy: -175.517 Base-Backbone interact. energy: -0.743 local terms energy: -162.324505 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -55.829 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -551.074798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.074798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.085907 (E_RNA) where: Base-Base interactions energy: -380.936 where: short stacking energy: -163.755 Base-Backbone interact. energy: -1.650 local terms energy: -170.500131 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -46.996 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: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -585.672867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.672867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.301464 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -176.444 Base-Backbone interact. energy: -0.804 local terms energy: -171.578383 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -56.955 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: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -540.285699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.285699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.814279 (E_RNA) where: Base-Base interactions energy: -385.438 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.427 local terms energy: -156.948945 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -45.825 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: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -529.539672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.539672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.854948 (E_RNA) where: Base-Base interactions energy: -356.815 where: short stacking energy: -162.484 Base-Backbone interact. energy: 0.430 local terms energy: -175.469838 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -542.860257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.860257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.313549 (E_RNA) where: Base-Base interactions energy: -385.349 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.055 local terms energy: -157.909720 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -48.701 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: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -500.653994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.653994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.313874 (E_RNA) where: Base-Base interactions energy: -358.950 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.269 local terms energy: -143.094503 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -37.646 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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -631.063652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.063652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.736744 (E_RNA) where: Base-Base interactions energy: -441.767 where: short stacking energy: -199.333 Base-Backbone interact. energy: -0.466 local terms energy: -190.503409 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -55.320 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -622.151488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.151488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.245947 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -179.288 Base-Backbone interact. energy: -0.742 local terms energy: -191.067691 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -56.161 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -605.150490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.150490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979643 (E_RNA) where: Base-Base interactions energy: -433.207 where: short stacking energy: -184.754 Base-Backbone interact. energy: -0.054 local terms energy: -173.718179 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -600.049979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.049979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.594164 (E_RNA) where: Base-Base interactions energy: -418.113 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.936 local terms energy: -182.545446 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -56.879 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: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -580.221640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679900 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -182.724 Base-Backbone interact. energy: -1.049 local terms energy: -167.466332 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -59.061 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -557.889513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.889513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.201364 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.657 local terms energy: -156.350932 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -554.910632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.910632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.415257 (E_RNA) where: Base-Base interactions energy: -396.212 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.252 local terms energy: -160.951408 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -534.810545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.810545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.903432 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -154.109 Base-Backbone interact. energy: 0.926 local terms energy: -147.074602 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -524.768270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.768270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671026 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.215 local terms energy: -152.780192 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -466.777275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.777275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.131152 (E_RNA) where: Base-Base interactions energy: -340.318 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.767 local terms energy: -129.045659 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -632.349482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.349482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.086602 (E_RNA) where: Base-Base interactions energy: -449.059 where: short stacking energy: -186.551 Base-Backbone interact. energy: -0.064 local terms energy: -184.962824 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -54.270 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: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -601.851767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.851767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.165181 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -183.542 Base-Backbone interact. energy: -0.056 local terms energy: -177.851581 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -604.891614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.891614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.019224 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -178.600 Base-Backbone interact. energy: -0.052 local terms energy: -190.450293 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -592.369079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.369079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680047 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -181.529 Base-Backbone interact. energy: -0.846 local terms energy: -169.464890 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -57.261 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: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -577.865675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.865675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.529822 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -176.356 Base-Backbone interact. energy: -0.918 local terms energy: -159.052737 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 2.664 (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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -573.996816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.996816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.358540 (E_RNA) where: Base-Base interactions energy: -409.481 where: short stacking energy: -163.896 Base-Backbone interact. energy: 2.229 local terms energy: -168.106700 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -553.710300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.710300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.312228 (E_RNA) where: Base-Base interactions energy: -389.446 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.272 local terms energy: -167.594254 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -543.564785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.564785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.896405 (E_RNA) where: Base-Base interactions energy: -399.540 where: short stacking energy: -163.454 Base-Backbone interact. energy: 0.249 local terms energy: -146.605776 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -558.927610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.927610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.187154 (E_RNA) where: Base-Base interactions energy: -397.811 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.231 local terms energy: -163.144798 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -492.146074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.146074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.236958 (E_RNA) where: Base-Base interactions energy: -339.073 where: short stacking energy: -152.674 Base-Backbone interact. energy: -1.327 local terms energy: -153.836829 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -42.798 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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -627.735692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.735692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.515772 (E_RNA) where: Base-Base interactions energy: -446.690 where: short stacking energy: -185.586 Base-Backbone interact. energy: -0.110 local terms energy: -183.715511 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -60.408 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -615.454921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.454921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.062644 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -184.106 Base-Backbone interact. energy: 1.042 local terms energy: -186.029700 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -56.632 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: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -594.166979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.166979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.527940 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.492 local terms energy: -178.478220 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -592.563481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.563481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.190942 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -185.096 Base-Backbone interact. energy: -0.794 local terms energy: -172.552098 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 2.627 (S_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: 436 Temperature: 1.100000 Total energy: -587.254383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.254383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425322 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -175.540 Base-Backbone interact. energy: -0.245 local terms energy: -179.768002 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -579.994917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.994917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.760474 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -182.156 Base-Backbone interact. energy: -0.054 local terms energy: -163.013621 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -48.857 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: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -542.500776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.500776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.234046 (E_RNA) where: Base-Base interactions energy: -380.656 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.358 local terms energy: -163.220374 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -47.606 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: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -556.339759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.339759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.145819 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.025 local terms energy: -169.287282 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -53.377 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -552.090688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.090688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.275212 (E_RNA) where: Base-Base interactions energy: -399.629 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.117 local terms energy: -153.528397 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -55.691 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: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -487.661377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.661377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.129786 (E_RNA) where: Base-Base interactions energy: -348.648 where: short stacking energy: -147.671 Base-Backbone interact. energy: -0.475 local terms energy: -139.006916 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -628.561752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.561752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.107518 (E_RNA) where: Base-Base interactions energy: -432.992 where: short stacking energy: -187.803 Base-Backbone interact. energy: 0.110 local terms energy: -197.225390 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -617.497574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.497574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.835830 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -183.412 Base-Backbone interact. energy: -1.286 local terms energy: -173.621274 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -55.229 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: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -628.935853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.935853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.111081 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -191.562 Base-Backbone interact. energy: -0.733 local terms energy: -189.713711 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -57.111 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -608.912358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.912358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.465226 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -185.884 Base-Backbone interact. energy: -1.523 local terms energy: -177.043440 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -587.698177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887514 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -182.603 Base-Backbone interact. energy: 0.080 local terms energy: -169.405333 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -562.964486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.964486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.605503 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.566 local terms energy: -157.424102 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -45.161 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: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -567.080102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.080102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.536902 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.452 local terms energy: -153.801144 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -48.392 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: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -571.303740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.303740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.656026 (E_RNA) where: Base-Base interactions energy: -405.040 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.222 local terms energy: -167.394543 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -52.812 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: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -530.726869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.726869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.639825 (E_RNA) where: Base-Base interactions energy: -376.318 where: short stacking energy: -160.934 Base-Backbone interact. energy: 1.307 local terms energy: -158.628337 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -475.209474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.209474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.403427 (E_RNA) where: Base-Base interactions energy: -343.157 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.550 local terms energy: -133.696178 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -627.642953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.642953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.344129 (E_RNA) where: Base-Base interactions energy: -443.652 where: short stacking energy: -199.108 Base-Backbone interact. energy: -1.615 local terms energy: -185.076488 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -56.716 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -610.751959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.751959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.051413 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -187.633 Base-Backbone interact. energy: -0.027 local terms energy: -178.074784 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -54.945 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -611.643289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.643289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.423425 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.331 local terms energy: -184.272479 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -53.210 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: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -599.107332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.107332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336893 (E_RNA) where: Base-Base interactions energy: -418.639 where: short stacking energy: -178.955 Base-Backbone interact. energy: -0.013 local terms energy: -181.685269 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -590.432278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.432278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.835731 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -176.339 Base-Backbone interact. energy: -1.543 local terms energy: -179.105175 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -563.806230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.806230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.700014 (E_RNA) where: Base-Base interactions energy: -399.735 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.125 local terms energy: -165.840172 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -47.576 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -558.138254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.186249 (E_RNA) where: Base-Base interactions energy: -407.144 where: short stacking energy: -173.896 Base-Backbone interact. energy: -0.482 local terms energy: -152.561074 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -54.431 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -545.902788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.902788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.550915 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.883 local terms energy: -168.013938 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: 6.648 (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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -505.529160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.529160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.433134 (E_RNA) where: Base-Base interactions energy: -359.818 where: short stacking energy: -148.441 Base-Backbone interact. energy: 0.084 local terms energy: -148.699474 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -473.170669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.170669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.543095 (E_RNA) where: Base-Base interactions energy: -333.777 where: short stacking energy: -130.616 Base-Backbone interact. energy: -0.866 local terms energy: -139.900159 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -631.394886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.394886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.902212 (E_RNA) where: Base-Base interactions energy: -439.552 where: short stacking energy: -194.767 Base-Backbone interact. energy: -0.911 local terms energy: -192.439095 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -59.501 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -613.926427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.926427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.469435 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -186.995 Base-Backbone interact. energy: -0.024 local terms energy: -183.308106 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -57.855 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -615.949887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.949887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.309956 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -183.559 Base-Backbone interact. energy: -0.060 local terms energy: -184.404721 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -55.213 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -600.200175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.200175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.394789 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -171.497 Base-Backbone interact. energy: 0.013 local terms energy: -174.705789 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -580.912606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.912606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.622279 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -186.458 Base-Backbone interact. energy: 1.563 local terms energy: -169.559654 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -575.506701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.506701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.962046 (E_RNA) where: Base-Base interactions energy: -401.152 where: short stacking energy: -164.265 Base-Backbone interact. energy: -1.200 local terms energy: -174.610314 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -558.632544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.632544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.586645 (E_RNA) where: Base-Base interactions energy: -394.314 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.282 local terms energy: -166.990312 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -497.706872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.706872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.888036 (E_RNA) where: Base-Base interactions energy: -359.625 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.170 local terms energy: -140.093257 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -545.049212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.049212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.671422 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -182.317 Base-Backbone interact. energy: -1.147 local terms energy: -160.851591 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -55.975 Dist. restrs. and SS energy: 6.622 (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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -454.598904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.598904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.433337 (E_RNA) where: Base-Base interactions energy: -330.092 where: short stacking energy: -125.691 Base-Backbone interact. energy: -0.523 local terms energy: -126.818589 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -624.978080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.978080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.276355 (E_RNA) where: Base-Base interactions energy: -447.874 where: short stacking energy: -187.725 Base-Backbone interact. energy: 0.516 local terms energy: -179.918392 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -55.421 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -615.455758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.455758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.119343 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -184.374 Base-Backbone interact. energy: -0.926 local terms energy: -183.690986 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -57.456 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: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -597.134377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.134377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.544065 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -173.368 Base-Backbone interact. energy: -1.118 local terms energy: -179.719635 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -599.241215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.241215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.517757 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.206 local terms energy: -166.961104 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -585.459341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.459341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.791369 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -183.935 Base-Backbone interact. energy: -0.019 local terms energy: -175.468282 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -53.181 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -576.954708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.954708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355332 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.778 local terms energy: -167.697088 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -562.694163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.694163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.647203 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -171.997 Base-Backbone interact. energy: 1.699 local terms energy: -155.830133 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -524.119734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.119734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.687466 (E_RNA) where: Base-Base interactions energy: -377.626 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.723 local terms energy: -147.338232 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -46.204 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: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -487.306995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.306995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.050461 (E_RNA) where: Base-Base interactions energy: -335.443 where: short stacking energy: -134.041 Base-Backbone interact. energy: -0.138 local terms energy: -154.468980 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -549.890659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.890659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.029002 (E_RNA) where: Base-Base interactions energy: -382.031 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.103 local terms energy: -169.895899 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -623.793534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.793534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.803430 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -191.151 Base-Backbone interact. energy: -0.059 local terms energy: -181.277636 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -54.903 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -617.251882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.251882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.729677 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -187.411 Base-Backbone interact. energy: -0.169 local terms energy: -186.511374 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -604.170659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.170659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.850322 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -175.123 Base-Backbone interact. energy: -0.868 local terms energy: -182.642721 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -52.672 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -599.995772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.995772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093873 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -178.181 Base-Backbone interact. energy: -1.096 local terms energy: -182.472345 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -55.375 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -581.590510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.590510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.206164 (E_RNA) where: Base-Base interactions energy: -401.700 where: short stacking energy: -176.486 Base-Backbone interact. energy: -0.017 local terms energy: -181.490071 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -57.015 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -585.891275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.891275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659093 (E_RNA) where: Base-Base interactions energy: -407.243 where: short stacking energy: -173.734 Base-Backbone interact. energy: -0.802 local terms energy: -178.614878 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -565.366003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.366003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.689801 (E_RNA) where: Base-Base interactions energy: -388.204 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.344 local terms energy: -180.141589 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -55.863 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: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -532.222697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.222697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.913220 (E_RNA) where: Base-Base interactions energy: -392.006 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.901 local terms energy: -142.005931 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -501.871733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.871733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.713067 (E_RNA) where: Base-Base interactions energy: -350.369 where: short stacking energy: -156.051 Base-Backbone interact. energy: 0.278 local terms energy: -155.622219 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 3.841 (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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -501.491784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.491784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.538373 (E_RNA) where: Base-Base interactions energy: -367.387 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.260 local terms energy: -135.891570 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -625.303659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.303659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.784613 (E_RNA) where: Base-Base interactions energy: -439.290 where: short stacking energy: -190.798 Base-Backbone interact. energy: 1.747 local terms energy: -190.240808 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -57.890 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: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -620.594412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.594412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.754308 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -182.867 Base-Backbone interact. energy: -0.516 local terms energy: -191.850438 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -610.110118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.110118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.940816 (E_RNA) where: Base-Base interactions energy: -429.666 where: short stacking energy: -183.271 Base-Backbone interact. energy: -0.418 local terms energy: -181.856793 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -56.789 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -598.973242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.973242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358909 (E_RNA) where: Base-Base interactions energy: -416.352 where: short stacking energy: -183.966 Base-Backbone interact. energy: -0.949 local terms energy: -182.057980 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -597.812071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.812071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.241110 (E_RNA) where: Base-Base interactions energy: -423.574 where: short stacking energy: -180.930 Base-Backbone interact. energy: -1.706 local terms energy: -174.960650 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -57.665 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -579.180574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.180574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.562544 (E_RNA) where: Base-Base interactions energy: -420.746 where: short stacking energy: -175.104 Base-Backbone interact. energy: -0.081 local terms energy: -161.735243 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -53.580 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -559.410667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.410667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.526055 (E_RNA) where: Base-Base interactions energy: -395.433 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.218 local terms energy: -165.874895 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -537.376072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.376072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.066294 (E_RNA) where: Base-Base interactions energy: -381.245 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.738 local terms energy: -158.083566 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 2.690 (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: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -520.779920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.779920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.814716 (E_RNA) where: Base-Base interactions energy: -360.794 where: short stacking energy: -150.170 Base-Backbone interact. energy: -0.002 local terms energy: -162.018256 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -475.796401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.796401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.102643 (E_RNA) where: Base-Base interactions energy: -351.847 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.153 local terms energy: -127.102495 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -633.115195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.115195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.024535 (E_RNA) where: Base-Base interactions energy: -452.633 where: short stacking energy: -190.404 Base-Backbone interact. energy: -0.335 local terms energy: -182.056778 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -57.152 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: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -621.341561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.341561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.332474 (E_RNA) where: Base-Base interactions energy: -432.746 where: short stacking energy: -189.417 Base-Backbone interact. energy: -1.584 local terms energy: -189.002393 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -54.894 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: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -611.655812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.655812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.489837 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -187.710 Base-Backbone interact. energy: -0.627 local terms energy: -178.464638 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -55.908 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: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -597.941111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.579242 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -177.695 Base-Backbone interact. energy: -0.287 local terms energy: -184.586411 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 2.638 (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: 443 Temperature: 1.100000 Total energy: -580.825110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.825110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647676 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -177.037 Base-Backbone interact. energy: -0.141 local terms energy: -170.623327 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -582.477578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.477578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549775 (E_RNA) where: Base-Base interactions energy: -409.828 where: short stacking energy: -179.213 Base-Backbone interact. energy: -0.056 local terms energy: -174.665801 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -55.703 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -566.234218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.234218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.997319 (E_RNA) where: Base-Base interactions energy: -396.718 where: short stacking energy: -175.337 Base-Backbone interact. energy: -1.126 local terms energy: -172.152708 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -548.676743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.676743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.724491 (E_RNA) where: Base-Base interactions energy: -399.759 where: short stacking energy: -176.343 Base-Backbone interact. energy: 0.385 local terms energy: -150.350604 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -517.702779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.702779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.203321 (E_RNA) where: Base-Base interactions energy: -369.407 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.653 local terms energy: -151.143493 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -479.306994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.306994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.114102 (E_RNA) where: Base-Base interactions energy: -338.592 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.965 local terms energy: -141.556341 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -623.078083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.078083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.661558 (E_RNA) where: Base-Base interactions energy: -442.690 where: short stacking energy: -184.208 Base-Backbone interact. energy: -0.186 local terms energy: -181.785492 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -58.445 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -629.735558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.735558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.283124 (E_RNA) where: Base-Base interactions energy: -447.113 where: short stacking energy: -190.277 Base-Backbone interact. energy: -1.626 local terms energy: -182.544034 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -54.753 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -607.025976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.025976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.534007 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -192.386 Base-Backbone interact. energy: -0.817 local terms energy: -180.463298 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -595.815101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554284 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -175.855 Base-Backbone interact. energy: -0.010 local terms energy: -173.854164 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.964 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: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -606.850925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.850925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.972995 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -185.697 Base-Backbone interact. energy: -0.079 local terms energy: -174.315952 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -55.144 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -568.294072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.294072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.658480 (E_RNA) where: Base-Base interactions energy: -398.665 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.011 local terms energy: -169.982090 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -56.398 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -554.282473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.282473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.769541 (E_RNA) where: Base-Base interactions energy: -392.573 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.522 local terms energy: -163.674233 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -54.265 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -549.331707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.331707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.665867 (E_RNA) where: Base-Base interactions energy: -389.792 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.023 local terms energy: -161.850838 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -529.989854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.989854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.349443 (E_RNA) where: Base-Base interactions energy: -386.900 where: short stacking energy: -152.946 Base-Backbone interact. energy: -1.411 local terms energy: -143.038369 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -519.867168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.867168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.963125 (E_RNA) where: Base-Base interactions energy: -374.434 where: short stacking energy: -148.606 Base-Backbone interact. energy: -0.144 local terms energy: -147.385315 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -628.397570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.397570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.061189 (E_RNA) where: Base-Base interactions energy: -447.767 where: short stacking energy: -192.497 Base-Backbone interact. energy: -0.008 local terms energy: -182.285644 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -637.128193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.128193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.574178 (E_RNA) where: Base-Base interactions energy: -448.728 where: short stacking energy: -187.130 Base-Backbone interact. energy: -0.007 local terms energy: -190.840059 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -57.681 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -606.670432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.670432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.889044 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -187.573 Base-Backbone interact. energy: -0.083 local terms energy: -173.408133 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -594.958608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.958608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.653202 (E_RNA) where: Base-Base interactions energy: -420.119 where: short stacking energy: -184.746 Base-Backbone interact. energy: 1.446 local terms energy: -177.980949 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -56.986 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -606.166133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.166133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.009338 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -181.283 Base-Backbone interact. energy: -0.328 local terms energy: -180.001378 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 2.843 (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: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -581.405674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.405674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.688442 (E_RNA) where: Base-Base interactions energy: -421.850 where: short stacking energy: -191.712 Base-Backbone interact. energy: -0.296 local terms energy: -161.542338 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -53.453 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -560.772949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.772949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000536 (E_RNA) where: Base-Base interactions energy: -392.246 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.344 local terms energy: -169.410269 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -517.447297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.447297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.480561 (E_RNA) where: Base-Base interactions energy: -371.493 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.583 local terms energy: -147.404709 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -537.249435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.249435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.653731 (E_RNA) where: Base-Base interactions energy: -387.542 where: short stacking energy: -164.873 Base-Backbone interact. energy: -1.210 local terms energy: -149.901826 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.009 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -524.317446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.317446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.839810 (E_RNA) where: Base-Base interactions energy: -382.076 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.496 local terms energy: -144.268463 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -626.211875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.211875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.565114 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -190.957 Base-Backbone interact. energy: -0.808 local terms energy: -188.423746 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -617.369356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.369356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.955130 (E_RNA) where: Base-Base interactions energy: -446.162 where: short stacking energy: -198.803 Base-Backbone interact. energy: -0.022 local terms energy: -173.771311 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -55.923 Dist. restrs. and SS energy: 2.586 (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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -613.847883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.847883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.347582 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -185.789 Base-Backbone interact. energy: -0.325 local terms energy: -177.833205 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -589.566186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816663 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -177.187 Base-Backbone interact. energy: -0.415 local terms energy: -172.691193 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -603.059050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.059050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.324510 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -179.075 Base-Backbone interact. energy: 1.124 local terms energy: -176.164463 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -574.032045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.032045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098714 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.850 local terms energy: -161.475485 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -566.033376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.033376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.640152 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -182.857 Base-Backbone interact. energy: -0.699 local terms energy: -155.356734 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -535.751307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.751307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.439729 (E_RNA) where: Base-Base interactions energy: -390.262 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.088 local terms energy: -147.090594 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -512.610006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.610006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.732322 (E_RNA) where: Base-Base interactions energy: -363.805 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.646 local terms energy: -152.281736 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 4.122 (S_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: -527.074604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.074604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.946432 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.070 local terms energy: -152.493893 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -50.882 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: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -628.350007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.350007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.789253 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -192.150 Base-Backbone interact. energy: -0.002 local terms energy: -192.544356 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -57.941 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -610.825442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.825442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.284684 (E_RNA) where: Base-Base interactions energy: -433.613 where: short stacking energy: -179.346 Base-Backbone interact. energy: 0.505 local terms energy: -179.176996 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -56.546 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: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -599.654768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.654768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.954685 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -182.254 Base-Backbone interact. energy: -0.930 local terms energy: -180.716148 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -51.455 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: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -588.011258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.011258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.796079 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -179.161 Base-Backbone interact. energy: -0.023 local terms energy: -177.255875 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -587.386773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386472 (E_RNA) where: Base-Base interactions energy: -410.732 where: short stacking energy: -175.954 Base-Backbone interact. energy: -0.031 local terms energy: -178.623249 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -55.583 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -580.175406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.175406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.563744 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -177.445 Base-Backbone interact. energy: -1.008 local terms energy: -171.331868 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -541.981303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.981303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.813805 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -160.993 Base-Backbone interact. energy: -1.139 local terms energy: -163.322071 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -539.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.231764 (E_RNA) where: Base-Base interactions energy: -381.009 where: short stacking energy: -162.106 Base-Backbone interact. energy: 0.349 local terms energy: -159.571996 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -518.425864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.425864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.120585 (E_RNA) where: Base-Base interactions energy: -372.713 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.232 local terms energy: -148.175896 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -47.659 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: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -518.016715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.016715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.058529 (E_RNA) where: Base-Base interactions energy: -366.734 where: short stacking energy: -141.867 Base-Backbone interact. energy: -0.085 local terms energy: -152.239273 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -624.506865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.506865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.169464 (E_RNA) where: Base-Base interactions energy: -441.420 where: short stacking energy: -191.669 Base-Backbone interact. energy: -0.692 local terms energy: -184.057131 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -57.891 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: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -616.112633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.112633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.242124 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -189.367 Base-Backbone interact. energy: -0.310 local terms energy: -181.525157 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -56.985 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: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -598.834477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.834477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.420089 (E_RNA) where: Base-Base interactions energy: -418.393 where: short stacking energy: -174.782 Base-Backbone interact. energy: -1.953 local terms energy: -179.073204 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -58.371 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -592.167070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.167070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.080682 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.578 local terms energy: -179.775656 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -596.413853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.413853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.379139 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -177.525 Base-Backbone interact. energy: -0.748 local terms energy: -181.998519 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -53.831 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: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -575.957685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.336830 (E_RNA) where: Base-Base interactions energy: -404.189 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.997 local terms energy: -172.151000 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -56.330 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: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -539.221439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.221439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.603578 (E_RNA) where: Base-Base interactions energy: -382.762 where: short stacking energy: -154.479 Base-Backbone interact. energy: 0.635 local terms energy: -157.475839 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -544.322519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.322519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.304188 (E_RNA) where: Base-Base interactions energy: -384.620 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.611 local terms energy: -160.073182 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -529.526442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.526442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.095878 (E_RNA) where: Base-Base interactions energy: -395.515 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.769 local terms energy: -134.811076 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -50.949 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -515.947543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.947543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.200641 (E_RNA) where: Base-Base interactions energy: -380.151 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.466 local terms energy: -139.584037 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -45.883 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: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -626.262601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.262601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.069624 (E_RNA) where: Base-Base interactions energy: -441.144 where: short stacking energy: -190.662 Base-Backbone interact. energy: -0.222 local terms energy: -186.703934 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -608.153105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.153105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.650419 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -190.760 Base-Backbone interact. energy: -0.241 local terms energy: -183.635744 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -607.726436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.726436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.965071 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -175.626 Base-Backbone interact. energy: -0.743 local terms energy: -183.957941 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -58.884 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -593.228045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.228045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.321709 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.011 local terms energy: -176.806220 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -583.969062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.969062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861268 (E_RNA) where: Base-Base interactions energy: -415.595 where: short stacking energy: -178.077 Base-Backbone interact. energy: -0.051 local terms energy: -170.215305 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -56.092 Dist. restrs. and SS energy: 1.892 (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: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -572.709820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243286 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -181.160 Base-Backbone interact. energy: -0.275 local terms energy: -151.373456 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: 1.533 (S_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: -554.849853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.849853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.743769 (E_RNA) where: Base-Base interactions energy: -397.251 where: short stacking energy: -162.203 Base-Backbone interact. energy: -2.279 local terms energy: -158.214061 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -558.326472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.326472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.473941 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.283 local terms energy: -162.654984 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -55.489 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: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -494.078935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.078935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.638817 (E_RNA) where: Base-Base interactions energy: -343.221 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.223 local terms energy: -153.194818 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -511.232453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.232453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.112587 (E_RNA) where: Base-Base interactions energy: -362.469 where: short stacking energy: -158.700 Base-Backbone interact. energy: -1.061 local terms energy: -151.582207 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -630.077285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.077285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.693598 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -187.999 Base-Backbone interact. energy: -0.238 local terms energy: -197.263790 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -55.891 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -615.409796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.409796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.010553 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -189.194 Base-Backbone interact. energy: -0.497 local terms energy: -185.909013 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -58.185 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -596.004596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.555076 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -176.478 Base-Backbone interact. energy: -0.331 local terms energy: -173.316002 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -50.269 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: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -600.178208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.178208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.544586 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.148 local terms energy: -173.588707 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -53.137 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: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -592.667792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.667792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.212885 (E_RNA) where: Base-Base interactions energy: -412.375 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.599 local terms energy: -182.238927 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -55.348 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: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -563.148376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.148376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.163796 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -152.918 Base-Backbone interact. energy: 0.575 local terms energy: -170.940326 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -46.865 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -566.682801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.041510 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.061 local terms energy: -162.087752 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -54.346 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: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -543.227500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.227500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.683922 (E_RNA) where: Base-Base interactions energy: -401.161 where: short stacking energy: -172.194 Base-Backbone interact. energy: -1.562 local terms energy: -142.961104 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -534.824496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.824496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.573556 (E_RNA) where: Base-Base interactions energy: -393.138 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.182 local terms energy: -144.253383 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -477.989765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.989765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.776337 (E_RNA) where: Base-Base interactions energy: -343.200 where: short stacking energy: -131.238 Base-Backbone interact. energy: -0.696 local terms energy: -134.880861 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -620.205476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.205476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.280104 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -187.690 Base-Backbone interact. energy: -0.002 local terms energy: -184.467204 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -56.444 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -613.081560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.081560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.628266 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -192.178 Base-Backbone interact. energy: -0.738 local terms energy: -177.106602 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -55.597 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -609.683604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.683604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.291826 (E_RNA) where: Base-Base interactions energy: -432.563 where: short stacking energy: -179.241 Base-Backbone interact. energy: -0.734 local terms energy: -178.994553 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -604.936347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.936347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.826824 (E_RNA) where: Base-Base interactions energy: -429.786 where: short stacking energy: -181.218 Base-Backbone interact. energy: -0.141 local terms energy: -177.899772 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -585.596168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.596168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160846 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.048 local terms energy: -167.708843 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -51.320 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: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -576.617983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.241908 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.005 local terms energy: -172.659179 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -563.580617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.580617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.536697 (E_RNA) where: Base-Base interactions energy: -411.939 where: short stacking energy: -171.025 Base-Backbone interact. energy: 1.524 local terms energy: -155.121497 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -53.903 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: 451 Temperature: 1.250000 Total energy: -537.455712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.455712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.729049 (E_RNA) where: Base-Base interactions energy: -377.469 where: short stacking energy: -163.002 Base-Backbone interact. energy: -1.267 local terms energy: -160.993246 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -528.579747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.579747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.439135 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -154.559 Base-Backbone interact. energy: -1.692 local terms energy: -154.045161 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -461.598572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.598572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.820188 (E_RNA) where: Base-Base interactions energy: -333.477 where: short stacking energy: -137.377 Base-Backbone interact. energy: -0.417 local terms energy: -130.925778 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -32.847 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: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -616.922401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.922401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.157596 (E_RNA) where: Base-Base interactions energy: -440.219 where: short stacking energy: -182.912 Base-Backbone interact. energy: -0.410 local terms energy: -176.528452 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -612.965972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.965972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.665120 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -181.177 Base-Backbone interact. energy: -1.210 local terms energy: -182.559165 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -616.115709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.115709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.728135 (E_RNA) where: Base-Base interactions energy: -440.711 where: short stacking energy: -181.629 Base-Backbone interact. energy: -1.200 local terms energy: -176.817663 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -609.956352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.956352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.130609 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -188.398 Base-Backbone interact. energy: -0.029 local terms energy: -183.741055 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -58.931 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -592.888604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.888604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617108 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -185.374 Base-Backbone interact. energy: 0.077 local terms energy: -175.612526 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -574.084292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.084292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.391426 (E_RNA) where: Base-Base interactions energy: -404.993 where: short stacking energy: -169.085 Base-Backbone interact. energy: -1.682 local terms energy: -170.716329 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -566.289625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.289625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.111611 (E_RNA) where: Base-Base interactions energy: -406.464 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.008 local terms energy: -161.640060 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.485 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: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -548.165897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.165897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.120888 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.091 local terms energy: -159.297915 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -51.248 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: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -528.762723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.762723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.299791 (E_RNA) where: Base-Base interactions energy: -374.811 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.726 local terms energy: -154.763393 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -53.398 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: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -485.900381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.900381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.318343 (E_RNA) where: Base-Base interactions energy: -351.548 where: short stacking energy: -143.461 Base-Backbone interact. energy: -0.208 local terms energy: -135.562966 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -50.423 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: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -623.658691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.658691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.302690 (E_RNA) where: Base-Base interactions energy: -442.815 where: short stacking energy: -195.306 Base-Backbone interact. energy: -0.871 local terms energy: -182.615782 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -57.276 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: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -621.464969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.464969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.822774 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -195.134 Base-Backbone interact. energy: 0.018 local terms energy: -182.988066 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -57.547 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -602.785436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.785436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.633882 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -176.874 Base-Backbone interact. energy: -0.488 local terms energy: -167.283902 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -606.498586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.498586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681180 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -179.886 Base-Backbone interact. energy: -0.020 local terms energy: -177.165089 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -54.204 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: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -597.658409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.658409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.275119 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -184.667 Base-Backbone interact. energy: -0.014 local terms energy: -176.590215 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -570.166643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.166643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.266124 (E_RNA) where: Base-Base interactions energy: -400.360 where: short stacking energy: -167.686 Base-Backbone interact. energy: -1.133 local terms energy: -169.772439 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -56.751 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: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -581.657510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.195827 (E_RNA) where: Base-Base interactions energy: -405.750 where: short stacking energy: -177.657 Base-Backbone interact. energy: -0.455 local terms energy: -177.991475 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -539.564965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.564965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.835762 (E_RNA) where: Base-Base interactions energy: -383.418 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.359 local terms energy: -158.059122 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -45.995 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: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -547.948563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.948563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.174021 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -160.348 Base-Backbone interact. energy: 1.451 local terms energy: -145.904232 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -520.104670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.104670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.288031 (E_RNA) where: Base-Base interactions energy: -377.854 where: short stacking energy: -152.144 Base-Backbone interact. energy: 0.996 local terms energy: -144.430438 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -51.279 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: 454 Temperature: 0.900000 Total energy: -632.667554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.667554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.870252 (E_RNA) where: Base-Base interactions energy: -445.162 where: short stacking energy: -191.508 Base-Backbone interact. energy: 0.778 local terms energy: -190.486263 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -56.458 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -613.567324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.567324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.541053 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -180.089 Base-Backbone interact. energy: -1.462 local terms energy: -181.428284 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -53.873 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -622.763670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.763670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.269972 (E_RNA) where: Base-Base interactions energy: -448.017 where: short stacking energy: -188.452 Base-Backbone interact. energy: -0.007 local terms energy: -176.246011 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -597.113388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.113388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.108131 (E_RNA) where: Base-Base interactions energy: -418.190 where: short stacking energy: -173.128 Base-Backbone interact. energy: -1.332 local terms energy: -179.586902 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -54.204 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -586.843089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.295592 (E_RNA) where: Base-Base interactions energy: -406.990 where: short stacking energy: -173.877 Base-Backbone interact. energy: -0.591 local terms energy: -179.715398 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -51.624 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: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -574.592401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.146474 (E_RNA) where: Base-Base interactions energy: -407.585 where: short stacking energy: -177.848 Base-Backbone interact. energy: -0.931 local terms energy: -167.630732 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -55.113 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: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -578.628137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.628137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.708890 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.121 local terms energy: -168.512291 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -564.950885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.950885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.135156 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -176.724 Base-Backbone interact. energy: -0.013 local terms energy: -149.968190 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -53.895 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: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -525.138944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.138944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.018658 (E_RNA) where: Base-Base interactions energy: -390.803 where: short stacking energy: -151.078 Base-Backbone interact. energy: -0.335 local terms energy: -134.881467 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -521.618300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.618300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.632193 (E_RNA) where: Base-Base interactions energy: -383.128 where: short stacking energy: -163.125 Base-Backbone interact. energy: -2.003 local terms energy: -139.501092 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -636.203323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.203323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.781367 (E_RNA) where: Base-Base interactions energy: -445.456 where: short stacking energy: -188.146 Base-Backbone interact. energy: -0.012 local terms energy: -192.312791 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -58.275 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: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -617.135969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.135969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.362990 (E_RNA) where: Base-Base interactions energy: -445.359 where: short stacking energy: -189.148 Base-Backbone interact. energy: -1.005 local terms energy: -170.998620 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -611.776765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.776765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.299393 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -181.287 Base-Backbone interact. energy: -0.520 local terms energy: -181.648683 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -56.823 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: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -603.324905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.324905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.363337 (E_RNA) where: Base-Base interactions energy: -437.360 where: short stacking energy: -183.981 Base-Backbone interact. energy: -1.067 local terms energy: -166.936853 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -55.143 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -590.973597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.973597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395588 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.408 local terms energy: -182.134235 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -56.275 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -565.949866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.949866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.014431 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.136 local terms energy: -163.502677 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -541.659027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.659027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.656651 (E_RNA) where: Base-Base interactions energy: -382.799 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.095 local terms energy: -159.762823 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -556.515088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.515088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.401935 (E_RNA) where: Base-Base interactions energy: -405.595 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.622 local terms energy: -152.185235 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -520.196777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.196777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.089701 (E_RNA) where: Base-Base interactions energy: -370.643 where: short stacking energy: -150.171 Base-Backbone interact. energy: 0.408 local terms energy: -151.854943 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -495.280497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.280497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.010968 (E_RNA) where: Base-Base interactions energy: -355.996 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.839 local terms energy: -140.175995 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -615.424570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.424570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.832030 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -172.674 Base-Backbone interact. energy: -1.753 local terms energy: -189.101197 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -56.665 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -619.503759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.503759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.128905 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -190.529 Base-Backbone interact. energy: -0.127 local terms energy: -181.038158 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -55.281 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -616.982900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.982900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.205389 (E_RNA) where: Base-Base interactions energy: -437.856 where: short stacking energy: -186.730 Base-Backbone interact. energy: -0.603 local terms energy: -180.745738 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -54.832 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -598.378066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.378066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.380068 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -184.765 Base-Backbone interact. energy: 0.504 local terms energy: -180.129785 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: 2.002 (S_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: 456 Temperature: 1.100000 Total energy: -595.099644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.099644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084984 (E_RNA) where: Base-Base interactions energy: -418.340 where: short stacking energy: -177.632 Base-Backbone interact. energy: -0.326 local terms energy: -178.418676 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -55.363 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: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -562.348655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.348655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663144 (E_RNA) where: Base-Base interactions energy: -390.084 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.454 local terms energy: -175.125650 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 3.314 (S_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: 456 Temperature: 1.200000 Total energy: -566.774887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.774887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513236 (E_RNA) where: Base-Base interactions energy: -396.961 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.681 local terms energy: -170.871676 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -534.387304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.387304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.469761 (E_RNA) where: Base-Base interactions energy: -378.279 where: short stacking energy: -158.906 Base-Backbone interact. energy: -2.570 local terms energy: -155.619945 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 2.082 (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: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -553.320579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.320579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.391040 (E_RNA) where: Base-Base interactions energy: -394.746 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.592 local terms energy: -159.053446 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -54.930 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -495.883581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.883581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.010603 (E_RNA) where: Base-Base interactions energy: -367.653 where: short stacking energy: -154.795 Base-Backbone interact. energy: 1.172 local terms energy: -131.530242 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -628.387269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.387269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.743011 (E_RNA) where: Base-Base interactions energy: -445.097 where: short stacking energy: -188.249 Base-Backbone interact. energy: -0.344 local terms energy: -183.301497 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -621.837902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.837902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.079477 (E_RNA) where: Base-Base interactions energy: -441.444 where: short stacking energy: -180.125 Base-Backbone interact. energy: -0.004 local terms energy: -182.630600 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -612.395939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.395939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.822636 (E_RNA) where: Base-Base interactions energy: -430.855 where: short stacking energy: -189.160 Base-Backbone interact. energy: -1.434 local terms energy: -181.533321 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -59.169 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: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -601.343702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.270367 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -177.889 Base-Backbone interact. energy: -1.315 local terms energy: -175.595759 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -51.894 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: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -580.806161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.806161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.570714 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.142 local terms energy: -181.525888 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -576.801081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.142446 (E_RNA) where: Base-Base interactions energy: -396.277 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.183 local terms energy: -182.682320 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -555.757557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.757557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.583422 (E_RNA) where: Base-Base interactions energy: -404.760 where: short stacking energy: -160.903 Base-Backbone interact. energy: 1.464 local terms energy: -155.287321 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -53.081 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -550.218409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.218409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.913616 (E_RNA) where: Base-Base interactions energy: -378.560 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.824 local terms energy: -172.529427 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 1.695 (S_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: 457 Temperature: 1.300000 Total energy: -545.490481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.490481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.744831 (E_RNA) where: Base-Base interactions energy: -392.585 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.254 local terms energy: -154.905117 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -49.736 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: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -503.168639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.168639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.785007 (E_RNA) where: Base-Base interactions energy: -362.973 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.234 local terms energy: -142.578296 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 2.616 (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: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -617.119484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.119484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.751798 (E_RNA) where: Base-Base interactions energy: -436.588 where: short stacking energy: -186.034 Base-Backbone interact. energy: -0.447 local terms energy: -181.716987 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -55.232 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -618.000350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.000350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.294450 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -182.602 Base-Backbone interact. energy: -1.267 local terms energy: -178.534482 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -618.333292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.333292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.855255 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -180.229 Base-Backbone interact. energy: 0.080 local terms energy: -186.158923 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -57.153 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -588.980909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.972537 (E_RNA) where: Base-Base interactions energy: -415.248 where: short stacking energy: -185.713 Base-Backbone interact. energy: -0.024 local terms energy: -175.700661 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -601.198321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.198321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.648489 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -190.000 Base-Backbone interact. energy: -0.678 local terms energy: -173.053555 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -570.259681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.259681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.867964 (E_RNA) where: Base-Base interactions energy: -398.667 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.453 local terms energy: -173.748067 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -53.675 Dist. restrs. and SS energy: 2.608 (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: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -562.409971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.409971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.650905 (E_RNA) where: Base-Base interactions energy: -401.896 where: short stacking energy: -178.619 Base-Backbone interact. energy: -0.226 local terms energy: -161.528220 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -554.438953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.438953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.275045 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -174.433 Base-Backbone interact. energy: -0.105 local terms energy: -146.223119 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -54.518 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: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -501.287706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.287706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.766653 (E_RNA) where: Base-Base interactions energy: -362.812 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.959 local terms energy: -140.996188 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -497.963599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.963599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.563147 (E_RNA) where: Base-Base interactions energy: -355.585 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.459 local terms energy: -144.518287 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -626.209028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.209028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.915850 (E_RNA) where: Base-Base interactions energy: -440.850 where: short stacking energy: -180.743 Base-Backbone interact. energy: -0.297 local terms energy: -186.768900 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -51.296 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: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -615.465831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.465831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.116760 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -184.253 Base-Backbone interact. energy: -0.006 local terms energy: -186.260226 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -611.709090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.709090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.486318 (E_RNA) where: Base-Base interactions energy: -438.588 where: short stacking energy: -188.537 Base-Backbone interact. energy: -0.205 local terms energy: -174.693615 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -593.059082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.059082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.686385 (E_RNA) where: Base-Base interactions energy: -420.133 where: short stacking energy: -188.477 Base-Backbone interact. energy: -0.009 local terms energy: -174.544746 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -55.187 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: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -594.857032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.857032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.496750 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -180.423 Base-Backbone interact. energy: -0.804 local terms energy: -175.668809 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -53.207 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: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -577.824600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.824600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.634947 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -192.290 Base-Backbone interact. energy: -1.098 local terms energy: -170.901985 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -562.734046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.734046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.719243 (E_RNA) where: Base-Base interactions energy: -411.936 where: short stacking energy: -179.638 Base-Backbone interact. energy: 1.125 local terms energy: -154.907579 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -563.470734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.470734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.889936 (E_RNA) where: Base-Base interactions energy: -391.260 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.002 local terms energy: -174.627971 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -484.162495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.162495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.791280 (E_RNA) where: Base-Base interactions energy: -351.067 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.864 local terms energy: -134.860297 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -483.566188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.566188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.277488 (E_RNA) where: Base-Base interactions energy: -340.464 where: short stacking energy: -138.898 Base-Backbone interact. energy: -0.506 local terms energy: -143.307066 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -631.004079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.004079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.086795 (E_RNA) where: Base-Base interactions energy: -437.600 where: short stacking energy: -189.815 Base-Backbone interact. energy: -0.286 local terms energy: -194.200349 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: 1.083 (S_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: -625.040954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.040954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.386429 (E_RNA) where: Base-Base interactions energy: -439.552 where: short stacking energy: -191.637 Base-Backbone interact. energy: -0.187 local terms energy: -186.646766 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -60.513 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -612.565483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.565483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.346320 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -186.110 Base-Backbone interact. energy: -0.658 local terms energy: -177.334136 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -56.981 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: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -585.810370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.810370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.360000 (E_RNA) where: Base-Base interactions energy: -421.761 where: short stacking energy: -181.025 Base-Backbone interact. energy: -0.497 local terms energy: -165.102020 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -55.113 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -586.843155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.264789 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.031 local terms energy: -177.402547 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -51.967 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: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -576.346081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.346081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214426 (E_RNA) where: Base-Base interactions energy: -403.475 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.885 local terms energy: -173.853811 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -58.235 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: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -551.234403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.234403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.494757 (E_RNA) where: Base-Base interactions energy: -400.738 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.221 local terms energy: -153.535565 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 3.260 (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: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -558.575160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.575160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.318266 (E_RNA) where: Base-Base interactions energy: -386.170 where: short stacking energy: -157.497 Base-Backbone interact. energy: -1.251 local terms energy: -172.896856 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -510.355422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.355422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.216883 (E_RNA) where: Base-Base interactions energy: -357.971 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.658 local terms energy: -153.588521 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -42.313 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -483.466740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.466740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.982085 (E_RNA) where: Base-Base interactions energy: -330.897 where: short stacking energy: -140.886 Base-Backbone interact. energy: -0.203 local terms energy: -154.882245 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -625.374366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.374366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.461028 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -192.465 Base-Backbone interact. energy: 0.085 local terms energy: -187.461521 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -618.176432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.176432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.206297 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -184.986 Base-Backbone interact. energy: -1.299 local terms energy: -178.824568 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -56.302 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -600.234943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.234943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.940599 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -181.104 Base-Backbone interact. energy: -0.740 local terms energy: -181.148358 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -55.592 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -587.055908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.784525 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -178.873 Base-Backbone interact. energy: -0.828 local terms energy: -178.860941 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -53.787 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -573.660395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.660395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.635899 (E_RNA) where: Base-Base interactions energy: -414.887 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.226 local terms energy: -160.522884 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -579.137985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.387938 (E_RNA) where: Base-Base interactions energy: -405.580 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.203 local terms energy: -174.605008 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -55.674 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: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -577.701385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.701385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.839215 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -183.343 Base-Backbone interact. energy: -0.127 local terms energy: -162.306774 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 3.138 (S_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: 461 Temperature: 1.250000 Total energy: -557.450429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.450429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.556670 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.536 local terms energy: -165.065742 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -514.788614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.788614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.892496 (E_RNA) where: Base-Base interactions energy: -358.204 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.411 local terms energy: -159.277761 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 3.104 (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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -503.921443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.921443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.625765 (E_RNA) where: Base-Base interactions energy: -377.010 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.498 local terms energy: -128.118046 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -617.312370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.312370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.800376 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -185.723 Base-Backbone interact. energy: -0.477 local terms energy: -179.674946 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -627.369340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.369340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.807790 (E_RNA) where: Base-Base interactions energy: -448.291 where: short stacking energy: -182.894 Base-Backbone interact. energy: 0.832 local terms energy: -181.349228 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -605.818980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.818980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.382939 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -177.720 Base-Backbone interact. energy: -1.469 local terms energy: -183.021528 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -586.897956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.897956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.297130 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -180.860 Base-Backbone interact. energy: -0.013 local terms energy: -179.244072 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -579.930952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.930952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.965357 (E_RNA) where: Base-Base interactions energy: -420.570 where: short stacking energy: -187.188 Base-Backbone interact. energy: 0.131 local terms energy: -160.525710 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -563.831912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.831912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.411033 (E_RNA) where: Base-Base interactions energy: -403.610 where: short stacking energy: -173.684 Base-Backbone interact. energy: -0.278 local terms energy: -162.523323 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -56.333 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -577.263984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.263984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665903 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -175.711 Base-Backbone interact. energy: -0.491 local terms energy: -175.696187 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -56.412 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: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -538.503889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.503889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.287530 (E_RNA) where: Base-Base interactions energy: -380.239 where: short stacking energy: -177.142 Base-Backbone interact. energy: -0.480 local terms energy: -161.568437 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -531.166612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.166612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.760085 (E_RNA) where: Base-Base interactions energy: -385.178 where: short stacking energy: -153.322 Base-Backbone interact. energy: -1.761 local terms energy: -146.821050 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -532.387946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.387946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.543003 (E_RNA) where: Base-Base interactions energy: -390.009 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.559 local terms energy: -143.975192 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -52.979 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: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -621.655252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.655252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.833703 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -194.359 Base-Backbone interact. energy: -0.032 local terms energy: -185.433086 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -630.520432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.520432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.362376 (E_RNA) where: Base-Base interactions energy: -439.126 where: short stacking energy: -192.221 Base-Backbone interact. energy: -0.449 local terms energy: -193.787141 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -56.265 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -604.731100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.722498 (E_RNA) where: Base-Base interactions energy: -427.326 where: short stacking energy: -189.758 Base-Backbone interact. energy: -1.402 local terms energy: -176.994487 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.991 (S_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: 463 Temperature: 1.050000 Total energy: -603.898665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.898665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.409316 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -182.472 Base-Backbone interact. energy: -0.003 local terms energy: -177.192057 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -56.356 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -578.665130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.665130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.288355 (E_RNA) where: Base-Base interactions energy: -409.107 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.591 local terms energy: -171.591069 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -53.770 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: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -571.229487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.229487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951791 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -177.876 Base-Backbone interact. energy: -0.863 local terms energy: -156.461194 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -539.792192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.792192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.995725 (E_RNA) where: Base-Base interactions energy: -391.348 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.066 local terms energy: -150.581150 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -553.039406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.039406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.468719 (E_RNA) where: Base-Base interactions energy: -385.691 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.881 local terms energy: -167.896129 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -523.570754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.570754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.050920 (E_RNA) where: Base-Base interactions energy: -360.789 where: short stacking energy: -148.021 Base-Backbone interact. energy: 1.091 local terms energy: -165.353431 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -46.890 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -516.203067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.203067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.119948 (E_RNA) where: Base-Base interactions energy: -359.870 where: short stacking energy: -154.176 Base-Backbone interact. energy: -1.195 local terms energy: -156.055324 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -624.289582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.289582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.501831 (E_RNA) where: Base-Base interactions energy: -442.967 where: short stacking energy: -187.650 Base-Backbone interact. energy: -0.376 local terms energy: -183.158503 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -58.494 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -617.787886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.787886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.287421 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -184.193 Base-Backbone interact. energy: -0.352 local terms energy: -179.421759 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -54.683 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -622.373243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.373243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.483623 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -185.505 Base-Backbone interact. energy: -1.638 local terms energy: -188.360277 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -598.069536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.146722 (E_RNA) where: Base-Base interactions energy: -426.669 where: short stacking energy: -179.255 Base-Backbone interact. energy: -0.488 local terms energy: -172.989556 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -574.312444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.312444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777123 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -179.406 Base-Backbone interact. energy: -0.754 local terms energy: -165.573092 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.968 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: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -567.922576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.922576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.001554 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.309 local terms energy: -154.629710 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -545.486508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.486508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.920361 (E_RNA) where: Base-Base interactions energy: -392.658 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.487 local terms energy: -155.775016 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -537.741460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.741460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.419373 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -175.440 Base-Backbone interact. energy: -0.167 local terms energy: -141.058706 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -528.531074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.531074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.271449 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.340 local terms energy: -148.887042 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -513.137145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.137145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.379376 (E_RNA) where: Base-Base interactions energy: -361.494 where: short stacking energy: -160.431 Base-Backbone interact. energy: 1.278 local terms energy: -155.163219 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.642 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: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -622.035235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.035235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.534494 (E_RNA) where: Base-Base interactions energy: -447.416 where: short stacking energy: -192.535 Base-Backbone interact. energy: -0.782 local terms energy: -176.336293 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -613.607681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.607681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.698414 (E_RNA) where: Base-Base interactions energy: -439.312 where: short stacking energy: -188.958 Base-Backbone interact. energy: -0.053 local terms energy: -175.333009 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -600.575551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.575551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.231928 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -177.793 Base-Backbone interact. energy: -0.626 local terms energy: -176.688895 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -591.180434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.180434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.795829 (E_RNA) where: Base-Base interactions energy: -419.309 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.471 local terms energy: -173.015550 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -53.553 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: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -591.683869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.988071 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -176.666 Base-Backbone interact. energy: -0.016 local terms energy: -170.363883 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -54.564 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: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -568.357883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.357883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.685494 (E_RNA) where: Base-Base interactions energy: -389.754 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.543 local terms energy: -178.388444 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -575.634623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.634623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365212 (E_RNA) where: Base-Base interactions energy: -400.925 where: short stacking energy: -183.632 Base-Backbone interact. energy: -0.476 local terms energy: -176.963448 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 2.731 (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: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -528.271824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.271824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.850179 (E_RNA) where: Base-Base interactions energy: -378.294 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.327 local terms energy: -150.228728 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -496.924601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.924601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.676119 (E_RNA) where: Base-Base interactions energy: -355.001 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.275 local terms energy: -144.399242 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -48.821 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: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -487.047749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.047749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.059092 (E_RNA) where: Base-Base interactions energy: -334.388 where: short stacking energy: -146.226 Base-Backbone interact. energy: -1.041 local terms energy: -152.630855 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -623.671426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.671426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.013031 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -184.814 Base-Backbone interact. energy: -0.483 local terms energy: -182.787062 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -54.992 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: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -601.800684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.800684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.782344 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -191.380 Base-Backbone interact. energy: -0.277 local terms energy: -161.323699 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -53.597 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: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -601.880774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.880774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.877296 (E_RNA) where: Base-Base interactions energy: -427.775 where: short stacking energy: -182.527 Base-Backbone interact. energy: 0.003 local terms energy: -176.105059 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -55.806 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -593.258240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.649225 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.073 local terms energy: -176.610586 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -53.081 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -586.207028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.207028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.935158 (E_RNA) where: Base-Base interactions energy: -424.702 where: short stacking energy: -178.109 Base-Backbone interact. energy: -1.087 local terms energy: -164.146454 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: 3.728 (S_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: 466 Temperature: 1.150000 Total energy: -562.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394194 (E_RNA) where: Base-Base interactions energy: -407.007 where: short stacking energy: -183.871 Base-Backbone interact. energy: 2.497 local terms energy: -160.883290 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -565.886818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.886818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.867604 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -175.357 Base-Backbone interact. energy: -0.195 local terms energy: -168.759512 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -56.284 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: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -516.389302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.389302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.990901 (E_RNA) where: Base-Base interactions energy: -373.041 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.610 local terms energy: -144.339987 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -42.832 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -515.037389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.037389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.940105 (E_RNA) where: Base-Base interactions energy: -368.116 where: short stacking energy: -149.670 Base-Backbone interact. energy: -1.171 local terms energy: -148.653074 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -476.039294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.039294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.644288 (E_RNA) where: Base-Base interactions energy: -336.859 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.806 local terms energy: -139.979281 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -37.558 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: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -620.097307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.097307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.143402 (E_RNA) where: Base-Base interactions energy: -437.374 where: short stacking energy: -192.159 Base-Backbone interact. energy: -1.389 local terms energy: -183.380947 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -56.863 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: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -610.526730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.526730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.339180 (E_RNA) where: Base-Base interactions energy: -430.504 where: short stacking energy: -188.288 Base-Backbone interact. energy: -0.046 local terms energy: -181.789756 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -52.490 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: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -605.045528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.045528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.721552 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -182.185 Base-Backbone interact. energy: -0.124 local terms energy: -177.374245 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -598.046310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.046310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135473 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -173.647 Base-Backbone interact. energy: -0.260 local terms energy: -175.063826 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -576.529444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.822641 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -178.228 Base-Backbone interact. energy: -1.182 local terms energy: -165.017281 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -57.471 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: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -574.809376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.809376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.885014 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -180.269 Base-Backbone interact. energy: -0.354 local terms energy: -164.459994 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -53.403 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -564.452769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.452769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.961384 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.083 local terms energy: -160.826524 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -535.021534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.021534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.292324 (E_RNA) where: Base-Base interactions energy: -376.133 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.635 local terms energy: -159.524279 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -52.508 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: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -492.279710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.279710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.241469 (E_RNA) where: Base-Base interactions energy: -356.759 where: short stacking energy: -156.336 Base-Backbone interact. energy: -1.121 local terms energy: -136.361821 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -46.928 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: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -488.000677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.000677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.488990 (E_RNA) where: Base-Base interactions energy: -337.292 where: short stacking energy: -140.797 Base-Backbone interact. energy: -1.880 local terms energy: -149.317376 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -620.280138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.280138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.710074 (E_RNA) where: Base-Base interactions energy: -432.949 where: short stacking energy: -179.645 Base-Backbone interact. energy: -0.017 local terms energy: -187.744194 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -57.598 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -611.231534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.231534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.976773 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -184.547 Base-Backbone interact. energy: 1.161 local terms energy: -186.659200 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -54.451 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: 468 Temperature: 1.000000 Total energy: -602.733439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.733439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.751334 (E_RNA) where: Base-Base interactions energy: -427.107 where: short stacking energy: -176.932 Base-Backbone interact. energy: -0.203 local terms energy: -176.441400 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -57.211 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -600.646053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.646053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.158744 (E_RNA) where: Base-Base interactions energy: -425.607 where: short stacking energy: -179.894 Base-Backbone interact. energy: -0.814 local terms energy: -175.737138 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -55.851 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: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -594.937169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179529 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -184.288 Base-Backbone interact. energy: -0.320 local terms energy: -177.085734 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -57.143 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: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -571.065258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.065258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973659 (E_RNA) where: Base-Base interactions energy: -406.229 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.942 local terms energy: -165.802321 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -53.810 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: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -558.835561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560237 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -172.794 Base-Backbone interact. energy: 1.059 local terms energy: -161.778412 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -54.286 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: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -547.613542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.613542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.853708 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -158.183 Base-Backbone interact. energy: -1.777 local terms energy: -148.574237 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -500.596503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.596503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.789929 (E_RNA) where: Base-Base interactions energy: -345.770 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.135 local terms energy: -155.884689 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -535.132598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.132598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.452637 (E_RNA) where: Base-Base interactions energy: -384.615 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.003 local terms energy: -152.834179 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -612.384415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.384415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.786840 (E_RNA) where: Base-Base interactions energy: -437.481 where: short stacking energy: -184.602 Base-Backbone interact. energy: -0.471 local terms energy: -175.835114 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -53.286 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: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -615.322278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.322278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.412613 (E_RNA) where: Base-Base interactions energy: -431.158 where: short stacking energy: -186.942 Base-Backbone interact. energy: -0.692 local terms energy: -185.562712 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -54.421 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -602.378986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.378986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.657048 (E_RNA) where: Base-Base interactions energy: -420.787 where: short stacking energy: -184.930 Base-Backbone interact. energy: -0.220 local terms energy: -183.650173 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -601.120623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.120623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393215 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -183.239 Base-Backbone interact. energy: -0.726 local terms energy: -186.532225 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -575.221291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.221291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.339901 (E_RNA) where: Base-Base interactions energy: -408.705 where: short stacking energy: -179.297 Base-Backbone interact. energy: -0.202 local terms energy: -168.432714 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -581.282296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.282296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919255 (E_RNA) where: Base-Base interactions energy: -413.542 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.015 local terms energy: -170.362206 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -568.329251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.329251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.999506 (E_RNA) where: Base-Base interactions energy: -389.427 where: short stacking energy: -178.179 Base-Backbone interact. energy: -0.266 local terms energy: -181.306715 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -55.076 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -564.089215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.089215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.163052 (E_RNA) where: Base-Base interactions energy: -396.332 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.088 local terms energy: -169.743689 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -59.162 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: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -505.505668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.505668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.830157 (E_RNA) where: Base-Base interactions energy: -367.940 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.467 local terms energy: -138.422947 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -48.997 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: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -510.220747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.220747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.541504 (E_RNA) where: Base-Base interactions energy: -351.827 where: short stacking energy: -150.104 Base-Backbone interact. energy: -0.704 local terms energy: -160.010475 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -623.263319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.263319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.932816 (E_RNA) where: Base-Base interactions energy: -446.393 where: short stacking energy: -181.018 Base-Backbone interact. energy: -1.752 local terms energy: -175.788064 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -600.612876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.612876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.421801 (E_RNA) where: Base-Base interactions energy: -439.402 where: short stacking energy: -183.327 Base-Backbone interact. energy: -0.508 local terms energy: -162.512239 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -51.395 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: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -611.604333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.604333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.292237 (E_RNA) where: Base-Base interactions energy: -440.115 where: short stacking energy: -187.186 Base-Backbone interact. energy: -0.137 local terms energy: -173.040479 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -593.767246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.767246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.928116 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.005 local terms energy: -174.555571 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -595.130349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.130349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.506691 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -182.406 Base-Backbone interact. energy: -0.514 local terms energy: -177.229111 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -576.642153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.642153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.604932 (E_RNA) where: Base-Base interactions energy: -388.226 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.903 local terms energy: -188.475226 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -57.949 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: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -558.285236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.285236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.530532 (E_RNA) where: Base-Base interactions energy: -396.329 where: short stacking energy: -177.378 Base-Backbone interact. energy: -1.191 local terms energy: -161.010978 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -544.319296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.319296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.055184 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.133 local terms energy: -169.284379 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -54.105 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: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -528.708711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.708711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.252552 (E_RNA) where: Base-Base interactions energy: -370.854 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.145 local terms energy: -160.253334 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 2.544 (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: 470 Temperature: 1.350000 Total energy: -475.694494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.694494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.072742 (E_RNA) where: Base-Base interactions energy: -327.051 where: short stacking energy: -129.498 Base-Backbone interact. energy: 0.326 local terms energy: -151.347471 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -35.452 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: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -629.955593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.955593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.770698 (E_RNA) where: Base-Base interactions energy: -453.713 where: short stacking energy: -184.102 Base-Backbone interact. energy: 0.688 local terms energy: -178.745800 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -53.443 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: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -614.193111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.193111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.787338 (E_RNA) where: Base-Base interactions energy: -428.978 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.261 local terms energy: -186.549247 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -48.635 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: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -601.989037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.989037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240478 (E_RNA) where: Base-Base interactions energy: -427.532 where: short stacking energy: -178.958 Base-Backbone interact. energy: -0.283 local terms energy: -176.425678 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -57.347 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: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -593.836082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.836082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983460 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -188.537 Base-Backbone interact. energy: -0.248 local terms energy: -180.872437 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -55.692 Dist. restrs. and SS energy: 3.147 (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: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -598.008165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.008165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.277918 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -184.449 Base-Backbone interact. energy: -1.049 local terms energy: -182.729191 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. 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: -581.355187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.355187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.247988 (E_RNA) where: Base-Base interactions energy: -399.414 where: short stacking energy: -172.165 Base-Backbone interact. energy: -1.046 local terms energy: -182.788613 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -564.570378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.570378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.214708 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -176.814 Base-Backbone interact. energy: -0.767 local terms energy: -159.680680 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -56.320 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: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -559.104452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.104452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944173 (E_RNA) where: Base-Base interactions energy: -395.174 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.021 local terms energy: -166.749420 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -517.512047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.512047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.556843 (E_RNA) where: Base-Base interactions energy: -379.219 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.366 local terms energy: -138.971554 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -42.322 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: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -477.722459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.722459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.434718 (E_RNA) where: Base-Base interactions energy: -336.464 where: short stacking energy: -139.855 Base-Backbone interact. energy: -0.356 local terms energy: -143.614275 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -46.541 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: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -622.894477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.894477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.010836 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -190.696 Base-Backbone interact. energy: 0.042 local terms energy: -187.628226 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -57.592 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -615.779018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.779018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.479324 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -185.371 Base-Backbone interact. energy: -0.235 local terms energy: -178.513499 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -609.798666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.798666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.509736 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -183.498 Base-Backbone interact. energy: -0.368 local terms energy: -185.941855 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -57.343 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -581.644336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.644336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805548 (E_RNA) where: Base-Base interactions energy: -410.716 where: short stacking energy: -181.234 Base-Backbone interact. energy: -0.222 local terms energy: -172.867678 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -598.671990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.671990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.318873 (E_RNA) where: Base-Base interactions energy: -430.366 where: short stacking energy: -180.139 Base-Backbone interact. energy: -0.195 local terms energy: -169.757295 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -55.453 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: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -573.114899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.114899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015472 (E_RNA) where: Base-Base interactions energy: -394.256 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.076 local terms energy: -180.683373 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -570.120189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.120189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217188 (E_RNA) where: Base-Base interactions energy: -408.888 where: short stacking energy: -170.626 Base-Backbone interact. energy: 0.287 local terms energy: -162.616375 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -560.308800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.308800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.678277 (E_RNA) where: Base-Base interactions energy: -393.958 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.872 local terms energy: -167.847938 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -49.921 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: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -475.506794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.506794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.841448 (E_RNA) where: Base-Base interactions energy: -328.532 where: short stacking energy: -136.461 Base-Backbone interact. energy: -1.046 local terms energy: -147.263489 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -506.225816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.225816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.668242 (E_RNA) where: Base-Base interactions energy: -364.835 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.508 local terms energy: -143.324713 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -617.367541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.367541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.506232 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -182.449 Base-Backbone interact. energy: -0.003 local terms energy: -186.580426 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -56.838 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: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -612.825744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.825744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.689286 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -189.192 Base-Backbone interact. energy: -0.120 local terms energy: -181.474943 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: 2.864 (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: 473 Temperature: 1.000000 Total energy: -607.020981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.020981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.717239 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -180.985 Base-Backbone interact. energy: -0.257 local terms energy: -179.373307 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -58.125 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -583.014803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.014803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.060659 (E_RNA) where: Base-Base interactions energy: -414.869 where: short stacking energy: -176.602 Base-Backbone interact. energy: -0.130 local terms energy: -170.061868 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -54.352 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: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -597.612426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.612426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104707 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -185.627 Base-Backbone interact. energy: -0.039 local terms energy: -177.247230 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -57.605 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -571.932418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.932418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634231 (E_RNA) where: Base-Base interactions energy: -408.710 where: short stacking energy: -180.332 Base-Backbone interact. energy: -0.628 local terms energy: -163.296106 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -570.936627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.936627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.323553 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -166.772 Base-Backbone interact. energy: 0.060 local terms energy: -167.500246 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -557.341093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.341093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839086 (E_RNA) where: Base-Base interactions energy: -407.817 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.710 local terms energy: -151.312024 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -508.187137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.187137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.352028 (E_RNA) where: Base-Base interactions energy: -352.703 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.451 local terms energy: -157.197683 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -497.881098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.881098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.021387 (E_RNA) where: Base-Base interactions energy: -349.766 where: short stacking energy: -135.344 Base-Backbone interact. energy: -1.732 local terms energy: -148.523259 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.829 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: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -625.382110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.382110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.953943 (E_RNA) where: Base-Base interactions energy: -440.612 where: short stacking energy: -193.755 Base-Backbone interact. energy: -0.173 local terms energy: -187.168370 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -58.171 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -617.352131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.352131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.716945 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -181.970 Base-Backbone interact. energy: 0.836 local terms energy: -181.277408 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -582.585931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.585931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.982320 (E_RNA) where: Base-Base interactions energy: -412.308 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.377 local terms energy: -173.297116 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.648 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: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -599.953190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.953190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464704 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -186.053 Base-Backbone interact. energy: -0.650 local terms energy: -181.102338 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -583.702655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.702655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.079958 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -173.114 Base-Backbone interact. energy: 0.135 local terms energy: -177.904895 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 2.377 (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: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -572.028996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.028996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693932 (E_RNA) where: Base-Base interactions energy: -418.786 where: short stacking energy: -176.916 Base-Backbone interact. energy: -1.677 local terms energy: -153.230976 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -562.168991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.730259 (E_RNA) where: Base-Base interactions energy: -398.330 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.009 local terms energy: -165.391991 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -542.215423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.215423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387319 (E_RNA) where: Base-Base interactions energy: -398.656 where: short stacking energy: -162.788 Base-Backbone interact. energy: -1.320 local terms energy: -144.411386 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 2.172 (S_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: -526.312748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.312748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.194793 (E_RNA) where: Base-Base interactions energy: -370.842 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.275 local terms energy: -157.077847 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -43.660 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -497.562460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.562460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.445369 (E_RNA) where: Base-Base interactions energy: -356.425 where: short stacking energy: -147.821 Base-Backbone interact. energy: 0.941 local terms energy: -144.961433 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -626.655084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.655084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.693085 (E_RNA) where: Base-Base interactions energy: -440.461 where: short stacking energy: -181.195 Base-Backbone interact. energy: -0.563 local terms energy: -187.669583 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -55.816 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -612.199692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.199692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.177165 (E_RNA) where: Base-Base interactions energy: -424.208 where: short stacking energy: -180.240 Base-Backbone interact. energy: -0.002 local terms energy: -189.967206 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -591.516099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.516099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.947754 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.448 local terms energy: -167.810978 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -47.807 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: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -597.038493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.038493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.855963 (E_RNA) where: Base-Base interactions energy: -413.582 where: short stacking energy: -186.418 Base-Backbone interact. energy: -0.011 local terms energy: -186.263306 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -594.265732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.265732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.193391 (E_RNA) where: Base-Base interactions energy: -415.203 where: short stacking energy: -175.318 Base-Backbone interact. energy: -0.038 local terms energy: -179.953014 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -561.025512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.025512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.760545 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -184.591 Base-Backbone interact. energy: -0.147 local terms energy: -143.298252 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -557.999873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.999873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.942010 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.320 local terms energy: -154.880842 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -54.323 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -528.567598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.567598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.770804 (E_RNA) where: Base-Base interactions energy: -385.724 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.076 local terms energy: -145.971329 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -531.190910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.190910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.929179 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.083 local terms energy: -144.001396 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -499.617997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.617997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.599447 (E_RNA) where: Base-Base interactions energy: -345.679 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.706 local terms energy: -154.214647 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -622.210328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.210328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.518549 (E_RNA) where: Base-Base interactions energy: -434.616 where: short stacking energy: -181.494 Base-Backbone interact. energy: -0.094 local terms energy: -188.808132 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -52.532 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: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -610.404382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.404382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.871506 (E_RNA) where: Base-Base interactions energy: -446.029 where: short stacking energy: -188.004 Base-Backbone interact. energy: -1.628 local terms energy: -165.214337 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -611.915195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.915195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.717772 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -185.910 Base-Backbone interact. energy: -0.684 local terms energy: -184.487910 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -582.399322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.399322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.359769 (E_RNA) where: Base-Base interactions energy: -412.657 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.297 local terms energy: -171.405862 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.519 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: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -584.930705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.930705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.496564 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.106 local terms energy: -178.212577 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -569.446060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.446060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352323 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -183.446 Base-Backbone interact. energy: -0.234 local terms energy: -167.964049 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -56.377 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -562.441195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.886603 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.095 local terms energy: -170.029850 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -556.664016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.664016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.896559 (E_RNA) where: Base-Base interactions energy: -385.465 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.813 local terms energy: -171.618178 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -53.617 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: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -494.703927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.703927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.040935 (E_RNA) where: Base-Base interactions energy: -344.292 where: short stacking energy: -136.682 Base-Backbone interact. energy: 1.112 local terms energy: -153.860559 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -37.888 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -498.430462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.430462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.831019 (E_RNA) where: Base-Base interactions energy: -347.589 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.386 local terms energy: -150.855542 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -638.921657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.921657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.790595 (E_RNA) where: Base-Base interactions energy: -445.883 where: short stacking energy: -190.115 Base-Backbone interact. energy: -1.599 local terms energy: -193.309080 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -57.161 Dist. restrs. and SS energy: 1.869 (S_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: 477 Temperature: 0.950000 Total energy: -611.082219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.082219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.375533 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -185.326 Base-Backbone interact. energy: -0.706 local terms energy: -183.386416 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: 2.293 (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: 477 Temperature: 1.000000 Total energy: -613.857716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.857716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.467806 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -182.064 Base-Backbone interact. energy: -1.060 local terms energy: -181.485397 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -56.555 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -601.811472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.811472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.433771 (E_RNA) where: Base-Base interactions energy: -425.144 where: short stacking energy: -177.289 Base-Backbone interact. energy: -0.636 local terms energy: -177.653570 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 1.622 (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: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -573.843720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.843720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.770533 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.729 local terms energy: -168.524293 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -56.058 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -582.547724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.547724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192963 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -175.766 Base-Backbone interact. energy: -0.519 local terms energy: -170.665444 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -553.438657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.438657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.962848 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.190 local terms energy: -162.838705 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -565.416865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.416865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.375525 (E_RNA) where: Base-Base interactions energy: -402.617 where: short stacking energy: -168.589 Base-Backbone interact. energy: -1.584 local terms energy: -164.174572 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 2.959 (S_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: 477 Temperature: 1.300000 Total energy: -494.225243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.225243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.644345 (E_RNA) where: Base-Base interactions energy: -337.112 where: short stacking energy: -143.881 Base-Backbone interact. energy: -1.182 local terms energy: -157.350221 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -493.713199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.713199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.845674 (E_RNA) where: Base-Base interactions energy: -353.774 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.930 local terms energy: -141.141389 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -44.910 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: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -620.707819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.707819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.983928 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -190.503 Base-Backbone interact. energy: -0.003 local terms energy: -189.630921 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -57.080 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -604.927327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724275 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.329 local terms energy: -178.989703 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -623.308378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.308378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.423803 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -187.744 Base-Backbone interact. energy: -0.447 local terms energy: -186.439843 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -608.296807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.296807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.061768 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -176.971 Base-Backbone interact. energy: -0.023 local terms energy: -186.438758 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -584.138467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.138467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.463034 (E_RNA) where: Base-Base interactions energy: -409.523 where: short stacking energy: -184.495 Base-Backbone interact. energy: 1.811 local terms energy: -178.751721 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -55.073 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: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -578.619433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.619433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522702 (E_RNA) where: Base-Base interactions energy: -406.868 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.262 local terms energy: -172.393073 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -563.894593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.894593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.462228 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -171.206 Base-Backbone interact. energy: 1.517 local terms energy: -170.062450 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -52.440 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: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -550.023645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.023645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.332085 (E_RNA) where: Base-Base interactions energy: -395.816 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.322 local terms energy: -156.194156 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -53.947 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: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -488.711184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.711184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.800442 (E_RNA) where: Base-Base interactions energy: -336.070 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.517 local terms energy: -154.212926 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -45.426 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: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -482.168602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.168602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.978358 (E_RNA) where: Base-Base interactions energy: -345.132 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.204 local terms energy: -138.643001 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 1.810 (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: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -619.438513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.438513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.146628 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -196.298 Base-Backbone interact. energy: -0.751 local terms energy: -189.052739 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -58.646 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -620.700811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.700811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.610121 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -185.074 Base-Backbone interact. energy: -0.030 local terms energy: -185.775234 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -53.823 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: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -601.513825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.513825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.857883 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -179.189 Base-Backbone interact. energy: -1.468 local terms energy: -186.274905 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -593.952734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.952734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275497 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.542 local terms energy: -169.706274 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -596.252673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.252673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.609978 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -174.457 Base-Backbone interact. energy: 0.450 local terms energy: -180.195256 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -54.691 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: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -571.079778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.280196 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -188.479 Base-Backbone interact. energy: -0.451 local terms energy: -159.926887 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -53.401 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -565.386741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.386741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.654087 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -176.638 Base-Backbone interact. energy: -0.057 local terms energy: -160.458120 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -553.596181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.596181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172737 (E_RNA) where: Base-Base interactions energy: -390.614 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.075 local terms energy: -165.484004 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -498.830992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.830992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.475379 (E_RNA) where: Base-Base interactions energy: -356.449 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.497 local terms energy: -142.529527 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -491.200494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.200494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.295751 (E_RNA) where: Base-Base interactions energy: -347.395 where: short stacking energy: -146.586 Base-Backbone interact. energy: -1.127 local terms energy: -142.773641 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -629.809799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.809799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.536942 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -186.997 Base-Backbone interact. energy: -0.028 local terms energy: -196.846689 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. 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: -606.124335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.124335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.333923 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -193.345 Base-Backbone interact. energy: -0.610 local terms energy: -181.403567 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -610.460455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.460455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.113917 (E_RNA) where: Base-Base interactions energy: -426.176 where: short stacking energy: -178.201 Base-Backbone interact. energy: -0.327 local terms energy: -185.610396 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -57.745 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: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -598.225490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.225490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526471 (E_RNA) where: Base-Base interactions energy: -420.868 where: short stacking energy: -177.316 Base-Backbone interact. energy: -0.195 local terms energy: -177.463932 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -591.230359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.230359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.006181 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -183.497 Base-Backbone interact. energy: -0.017 local terms energy: -165.396177 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -55.590 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -567.586513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.604217 (E_RNA) where: Base-Base interactions energy: -403.762 where: short stacking energy: -172.834 Base-Backbone interact. energy: -0.056 local terms energy: -165.786550 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -565.167397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.167397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.158984 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -180.406 Base-Backbone interact. energy: -0.845 local terms energy: -167.213941 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -57.740 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -567.377072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.377072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.959359 (E_RNA) where: Base-Base interactions energy: -397.552 where: short stacking energy: -180.039 Base-Backbone interact. energy: 0.518 local terms energy: -171.925664 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -525.930634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.930634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.943794 (E_RNA) where: Base-Base interactions energy: -371.752 where: short stacking energy: -143.328 Base-Backbone interact. energy: 0.153 local terms energy: -157.345252 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 3.013 (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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -454.101555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.101555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.986266 (E_RNA) where: Base-Base interactions energy: -321.294 where: short stacking energy: -126.906 Base-Backbone interact. energy: 0.106 local terms energy: -133.797820 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -622.464467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.464467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.734966 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -182.557 Base-Backbone interact. energy: -0.349 local terms energy: -187.993769 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -56.740 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: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -624.063508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.063508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.905578 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -185.062 Base-Backbone interact. energy: -0.752 local terms energy: -189.112633 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -55.966 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: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -589.939610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.939610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.716732 (E_RNA) where: Base-Base interactions energy: -423.055 where: short stacking energy: -177.987 Base-Backbone interact. energy: -2.407 local terms energy: -170.254749 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -56.968 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: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -600.913318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.913318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.664389 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -180.198 Base-Backbone interact. energy: -0.358 local terms energy: -177.255546 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -590.286354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.286354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.519270 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -178.247 Base-Backbone interact. energy: -0.414 local terms energy: -176.039687 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -578.984469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.984469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.530474 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.158 local terms energy: -168.051520 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -54.376 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: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -572.183173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.183173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514891 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -174.056 Base-Backbone interact. energy: -0.044 local terms energy: -164.562384 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -56.253 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: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -553.012048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106804 (E_RNA) where: Base-Base interactions energy: -395.513 where: short stacking energy: -170.695 Base-Backbone interact. energy: -1.204 local terms energy: -158.388872 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -53.995 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: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -544.735897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.080327 (E_RNA) where: Base-Base interactions energy: -376.558 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.589 local terms energy: -169.933943 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -51.119 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: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -467.831951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.831951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.429521 (E_RNA) where: Base-Base interactions energy: -343.867 where: short stacking energy: -140.982 Base-Backbone interact. energy: -0.878 local terms energy: -124.685166 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -41.673 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -632.757163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.757163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.969821 (E_RNA) where: Base-Base interactions energy: -444.353 where: short stacking energy: -196.195 Base-Backbone interact. energy: -0.340 local terms energy: -190.276371 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -619.559152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.559152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.685523 (E_RNA) where: Base-Base interactions energy: -438.565 where: short stacking energy: -184.752 Base-Backbone interact. energy: -0.875 local terms energy: -182.245306 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -57.802 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -607.009352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.009352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.141152 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -187.642 Base-Backbone interact. energy: -0.635 local terms energy: -184.259390 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -56.436 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: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -585.664635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.664635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887292 (E_RNA) where: Base-Base interactions energy: -394.032 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.040 local terms energy: -195.814954 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -54.749 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -597.051340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.051340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.770929 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -183.532 Base-Backbone interact. energy: -0.787 local terms energy: -179.085790 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: 1.720 (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: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -575.578894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.578894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229172 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.217 local terms energy: -171.132545 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -567.613330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.613330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.930292 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.222 local terms energy: -168.505451 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -48.510 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -543.595945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.595945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.877992 (E_RNA) where: Base-Base interactions energy: -395.088 where: short stacking energy: -168.175 Base-Backbone interact. energy: 0.350 local terms energy: -150.139934 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -559.391587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.391587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.722046 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.894 local terms energy: -154.742037 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 3.330 (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: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -474.583382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.583382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.490124 (E_RNA) where: Base-Base interactions energy: -335.838 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.318 local terms energy: -140.334940 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -36.063 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: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -629.643141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.643141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.189003 (E_RNA) where: Base-Base interactions energy: -448.885 where: short stacking energy: -187.594 Base-Backbone interact. energy: 0.926 local terms energy: -183.230228 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -621.097242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.097242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.140475 (E_RNA) where: Base-Base interactions energy: -444.136 where: short stacking energy: -188.589 Base-Backbone interact. energy: 0.206 local terms energy: -179.210364 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -613.934156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.934156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.450332 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -183.814 Base-Backbone interact. energy: -0.327 local terms energy: -188.880453 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -60.736 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -604.998638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.998638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.362643 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -175.178 Base-Backbone interact. energy: -0.762 local terms energy: -175.956943 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -578.930618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.930618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610007 (E_RNA) where: Base-Base interactions energy: -408.225 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.166 local terms energy: -176.218813 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -57.085 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -574.325529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.325529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.669174 (E_RNA) where: Base-Base interactions energy: -410.744 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.823 local terms energy: -163.102627 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -57.740 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -568.901239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.901239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.901530 (E_RNA) where: Base-Base interactions energy: -406.065 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.380 local terms energy: -165.456267 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -548.607077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.607077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.692150 (E_RNA) where: Base-Base interactions energy: -399.526 where: short stacking energy: -168.462 Base-Backbone interact. energy: 0.226 local terms energy: -151.392530 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -522.986398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.986398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.218663 (E_RNA) where: Base-Base interactions energy: -388.319 where: short stacking energy: -167.315 Base-Backbone interact. energy: 0.708 local terms energy: -137.607870 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -52.147 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: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -484.983684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.983684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.051036 (E_RNA) where: Base-Base interactions energy: -341.437 where: short stacking energy: -137.446 Base-Backbone interact. energy: -1.785 local terms energy: -142.829266 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -38.959 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: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -630.144884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.144884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.635131 (E_RNA) where: Base-Base interactions energy: -449.753 where: short stacking energy: -187.756 Base-Backbone interact. energy: -0.397 local terms energy: -181.485336 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -619.704049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.704049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.089762 (E_RNA) where: Base-Base interactions energy: -435.093 where: short stacking energy: -183.556 Base-Backbone interact. energy: -0.173 local terms energy: -185.823288 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -57.677 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -605.533895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849876 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -190.094 Base-Backbone interact. energy: 0.298 local terms energy: -173.712934 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -607.870180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.870180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.467534 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -188.661 Base-Backbone interact. energy: -0.007 local terms energy: -175.031781 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -577.882266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.464456 (E_RNA) where: Base-Base interactions energy: -400.505 where: short stacking energy: -177.370 Base-Backbone interact. energy: -0.597 local terms energy: -177.362067 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -56.298 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: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -592.276034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.276034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.747496 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -180.141 Base-Backbone interact. energy: -0.126 local terms energy: -179.541074 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 5.471 (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: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -568.080923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.994710 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -186.189 Base-Backbone interact. energy: -0.886 local terms energy: -154.005786 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -540.157084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.157084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.143462 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.237 local terms energy: -151.955620 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -52.601 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: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -537.418427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.418427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.660647 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -160.442 Base-Backbone interact. energy: 1.260 local terms energy: -147.845117 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -50.607 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: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -469.710884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.710884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.996229 (E_RNA) where: Base-Base interactions energy: -332.266 where: short stacking energy: -140.394 Base-Backbone interact. energy: -0.789 local terms energy: -136.941359 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -632.026344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.026344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.771972 (E_RNA) where: Base-Base interactions energy: -451.551 where: short stacking energy: -192.495 Base-Backbone interact. energy: -0.001 local terms energy: -183.219039 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -56.068 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -619.227491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.227491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.664308 (E_RNA) where: Base-Base interactions energy: -432.276 where: short stacking energy: -186.735 Base-Backbone interact. energy: 0.138 local terms energy: -188.525674 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -56.037 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -598.574299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.202440 (E_RNA) where: Base-Base interactions energy: -416.356 where: short stacking energy: -184.339 Base-Backbone interact. energy: -0.710 local terms energy: -182.136338 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -54.529 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -598.902820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.902820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675697 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -184.189 Base-Backbone interact. energy: -1.039 local terms energy: -166.992683 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -594.258742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.258742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342751 (E_RNA) where: Base-Base interactions energy: -415.980 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.398 local terms energy: -177.964317 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -583.005572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.005572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.858957 (E_RNA) where: Base-Base interactions energy: -411.274 where: short stacking energy: -175.196 Base-Backbone interact. energy: -0.029 local terms energy: -173.556093 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -555.065378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.065378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.719485 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -174.874 Base-Backbone interact. energy: -0.241 local terms energy: -155.319942 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -558.759978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.759978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.359163 (E_RNA) where: Base-Base interactions energy: -403.435 where: short stacking energy: -159.151 Base-Backbone interact. energy: 0.910 local terms energy: -157.834085 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 1.599 (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: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -519.215115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.215115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.654663 (E_RNA) where: Base-Base interactions energy: -371.597 where: short stacking energy: -152.043 Base-Backbone interact. energy: -1.226 local terms energy: -148.831427 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -45.610 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: 485 Temperature: 1.350000 Total energy: -466.328523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.328523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.051314 (E_RNA) where: Base-Base interactions energy: -313.768 where: short stacking energy: -127.776 Base-Backbone interact. energy: 1.957 local terms energy: -156.240147 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -623.249663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.249663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.325994 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -193.861 Base-Backbone interact. energy: -0.135 local terms energy: -189.238969 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -58.267 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -611.950777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.950777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.656607 (E_RNA) where: Base-Base interactions energy: -427.124 where: short stacking energy: -180.699 Base-Backbone interact. energy: -0.047 local terms energy: -186.485833 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -57.473 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: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -598.838234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.838234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429061 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -179.476 Base-Backbone interact. energy: -0.123 local terms energy: -182.156990 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -600.021815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.021815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.234407 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.395 local terms energy: -183.920754 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -594.897438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.897438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.458013 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.625 local terms energy: -179.742715 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -55.690 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -592.074191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.074191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.247235 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -183.095 Base-Backbone interact. energy: -0.044 local terms energy: -176.112467 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -54.945 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -561.460629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.460629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.582499 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -176.963 Base-Backbone interact. energy: -0.160 local terms energy: -163.573079 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -51.522 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: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -553.975643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.975643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.568350 (E_RNA) where: Base-Base interactions energy: -397.476 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.292 local terms energy: -158.801248 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -495.814980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.814980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.124197 (E_RNA) where: Base-Base interactions energy: -349.003 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.746 local terms energy: -148.374613 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -530.325029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.325029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.023767 (E_RNA) where: Base-Base interactions energy: -363.539 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.026 local terms energy: -167.458746 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -619.765537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.765537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.125756 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -189.603 Base-Backbone interact. energy: -0.958 local terms energy: -178.852415 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -56.243 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: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -598.307862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.307862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.711334 (E_RNA) where: Base-Base interactions energy: -423.692 where: short stacking energy: -187.349 Base-Backbone interact. energy: -0.008 local terms energy: -177.011170 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -59.796 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: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -597.413638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.413638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.112710 (E_RNA) where: Base-Base interactions energy: -427.115 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.285 local terms energy: -172.712392 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -598.661076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.661076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.152947 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -179.884 Base-Backbone interact. energy: -1.211 local terms energy: -172.441459 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -585.958030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.958030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.351658 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -175.293 Base-Backbone interact. energy: -1.340 local terms energy: -169.330270 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -54.305 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: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -565.373518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.373518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671938 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -178.658 Base-Backbone interact. energy: -1.737 local terms energy: -160.349363 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -54.143 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: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -583.376507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.053239 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -175.268 Base-Backbone interact. energy: -1.259 local terms energy: -174.837370 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -557.153576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.153576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.605284 (E_RNA) where: Base-Base interactions energy: -392.531 where: short stacking energy: -175.650 Base-Backbone interact. energy: 0.407 local terms energy: -167.481897 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -57.013 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: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -520.415043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.415043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.285567 (E_RNA) where: Base-Base interactions energy: -380.919 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.034 local terms energy: -141.332631 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -46.985 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: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -533.192665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.192665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.393725 (E_RNA) where: Base-Base interactions energy: -391.685 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.587 local terms energy: -142.121979 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -630.063046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.063046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.926349 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -188.052 Base-Backbone interact. energy: 2.402 local terms energy: -188.828931 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -56.958 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: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -620.856442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.856442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.457357 (E_RNA) where: Base-Base interactions energy: -439.994 where: short stacking energy: -185.389 Base-Backbone interact. energy: -0.002 local terms energy: -182.462141 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 1.601 (S_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: 488 Temperature: 1.000000 Total energy: -592.152626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.152626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.657127 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -179.681 Base-Backbone interact. energy: -0.591 local terms energy: -169.257648 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -595.504328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.984495 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -189.022 Base-Backbone interact. energy: -0.978 local terms energy: -171.239264 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -57.564 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -593.730743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.579740 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -186.034 Base-Backbone interact. energy: 0.066 local terms energy: -185.203691 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -567.459148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.459148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.695116 (E_RNA) where: Base-Base interactions energy: -397.138 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.999 local terms energy: -173.557560 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -55.104 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -553.289507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.289507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.872648 (E_RNA) where: Base-Base interactions energy: -399.037 where: short stacking energy: -163.633 Base-Backbone interact. energy: 0.702 local terms energy: -156.537622 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -553.830678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.830678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.548517 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.049 local terms energy: -159.869162 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -535.914365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.914365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.523747 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.298 local terms energy: -135.958054 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. 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: -536.060978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.060978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.125367 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.211 local terms energy: -158.115608 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -625.668577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.668577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.085782 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -194.227 Base-Backbone interact. energy: -0.008 local terms energy: -187.616678 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -55.797 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -620.331986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.331986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.086282 (E_RNA) where: Base-Base interactions energy: -443.213 where: short stacking energy: -184.892 Base-Backbone interact. energy: -0.368 local terms energy: -178.505463 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -59.652 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: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -606.801208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.801208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.077680 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -182.229 Base-Backbone interact. energy: -0.199 local terms energy: -180.928473 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -55.749 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: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -594.181503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.447543 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -176.214 Base-Backbone interact. energy: -0.159 local terms energy: -170.257314 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -55.790 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: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -587.684847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560377 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -181.794 Base-Backbone interact. energy: -0.900 local terms energy: -177.902156 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -54.984 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: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -555.941897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.941897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.649427 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.353 local terms energy: -171.704445 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -51.646 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: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -557.904210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.293417 (E_RNA) where: Base-Base interactions energy: -401.161 where: short stacking energy: -176.665 Base-Backbone interact. energy: -0.100 local terms energy: -161.032558 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -579.311547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.311547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848853 (E_RNA) where: Base-Base interactions energy: -414.598 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.460 local terms energy: -165.790854 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -54.691 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -516.558722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.558722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.138511 (E_RNA) where: Base-Base interactions energy: -371.012 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.569 local terms energy: -148.557814 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 3.580 (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: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -526.817369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.817369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.822364 (E_RNA) where: Base-Base interactions energy: -374.915 where: short stacking energy: -154.265 Base-Backbone interact. energy: 0.019 local terms energy: -153.926781 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -626.342940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.342940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.118586 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -191.731 Base-Backbone interact. energy: 0.027 local terms energy: -187.671548 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -59.023 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: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -618.750224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.750224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.642547 (E_RNA) where: Base-Base interactions energy: -433.300 where: short stacking energy: -185.111 Base-Backbone interact. energy: -0.547 local terms energy: -186.795695 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. 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: -625.488308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.488308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.475211 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -193.076 Base-Backbone interact. energy: 0.584 local terms energy: -185.464817 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -56.445 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: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -613.180466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.180466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.075955 (E_RNA) where: Base-Base interactions energy: -426.267 where: short stacking energy: -183.050 Base-Backbone interact. energy: -0.818 local terms energy: -187.991051 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -58.753 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: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -577.303210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.303210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.645940 (E_RNA) where: Base-Base interactions energy: -409.167 where: short stacking energy: -172.815 Base-Backbone interact. energy: -0.779 local terms energy: -169.699673 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -572.137245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.022970 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.386 local terms energy: -166.251740 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -53.598 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: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -567.686169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.686169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.494327 (E_RNA) where: Base-Base interactions energy: -408.947 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.458 local terms energy: -160.089515 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -545.929048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.929048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.262342 (E_RNA) where: Base-Base interactions energy: -391.466 where: short stacking energy: -176.207 Base-Backbone interact. energy: -0.633 local terms energy: -158.163183 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -54.277 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -512.896880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.896880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.970768 (E_RNA) where: Base-Base interactions energy: -363.955 where: short stacking energy: -148.777 Base-Backbone interact. energy: -0.824 local terms energy: -150.191686 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -45.739 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: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -511.148542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.148542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.252514 (E_RNA) where: Base-Base interactions energy: -365.660 where: short stacking energy: -139.759 Base-Backbone interact. energy: -0.035 local terms energy: -146.558078 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -624.514878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.514878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.180429 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -193.244 Base-Backbone interact. energy: -0.284 local terms energy: -186.182729 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -623.074045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.074045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.527558 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -194.768 Base-Backbone interact. energy: 0.798 local terms energy: -189.462548 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -59.521 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: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -617.509005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.509005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.179929 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -180.662 Base-Backbone interact. energy: -0.076 local terms energy: -183.385836 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -601.260797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.260797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.913775 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -187.113 Base-Backbone interact. energy: -0.104 local terms energy: -169.985697 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -54.908 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: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -581.622457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.622457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.141751 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -180.698 Base-Backbone interact. energy: -0.169 local terms energy: -158.380721 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: 2.519 (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: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -579.531282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.531282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.836011 (E_RNA) where: Base-Base interactions energy: -408.206 where: short stacking energy: -177.342 Base-Backbone interact. energy: -0.268 local terms energy: -172.362657 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -57.277 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: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -566.897945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.897945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.844717 (E_RNA) where: Base-Base interactions energy: -396.822 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.997 local terms energy: -170.025650 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -524.951889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.951889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.066495 (E_RNA) where: Base-Base interactions energy: -389.044 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.361 local terms energy: -137.661633 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -531.998681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.998681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.337764 (E_RNA) where: Base-Base interactions energy: -374.134 where: short stacking energy: -173.861 Base-Backbone interact. energy: 0.255 local terms energy: -164.458477 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -53.234 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: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -515.558666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.558666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.453999 (E_RNA) where: Base-Base interactions energy: -363.181 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.047 local terms energy: -153.225187 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -631.174039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.174039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.574447 (E_RNA) where: Base-Base interactions energy: -453.900 where: short stacking energy: -187.015 Base-Backbone interact. energy: 0.928 local terms energy: -179.602883 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -621.025073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.025073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.960570 (E_RNA) where: Base-Base interactions energy: -443.132 where: short stacking energy: -184.188 Base-Backbone interact. energy: -1.216 local terms energy: -177.612496 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -57.008 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: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -615.535029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.535029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.384715 (E_RNA) where: Base-Base interactions energy: -432.969 where: short stacking energy: -188.992 Base-Backbone interact. energy: 1.405 local terms energy: -185.820687 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -54.593 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -609.392386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.392386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.797720 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -181.311 Base-Backbone interact. energy: -0.283 local terms energy: -176.354206 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -57.389 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -587.434596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.434596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.880653 (E_RNA) where: Base-Base interactions energy: -407.897 where: short stacking energy: -179.382 Base-Backbone interact. energy: -0.304 local terms energy: -180.679813 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -577.520916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.520916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314081 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -179.248 Base-Backbone interact. energy: -0.296 local terms energy: -166.695595 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -57.505 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: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -575.515654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.515654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.736882 (E_RNA) where: Base-Base interactions energy: -407.804 where: short stacking energy: -171.241 Base-Backbone interact. energy: 1.524 local terms energy: -169.456593 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: 0.221 (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: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -515.662915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.662915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.768128 (E_RNA) where: Base-Base interactions energy: -367.726 where: short stacking energy: -154.169 Base-Backbone interact. energy: -0.174 local terms energy: -149.867793 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -524.671889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.671889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.193353 (E_RNA) where: Base-Base interactions energy: -361.136 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.458 local terms energy: -163.599320 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -479.379551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.379551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.490047 (E_RNA) where: Base-Base interactions energy: -342.405 where: short stacking energy: -144.795 Base-Backbone interact. energy: -0.062 local terms energy: -144.022949 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -43.817 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: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -627.232301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.232301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.239996 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -186.722 Base-Backbone interact. energy: -0.076 local terms energy: -189.683190 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -55.807 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: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -619.032484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.032484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.409579 (E_RNA) where: Base-Base interactions energy: -435.453 where: short stacking energy: -185.356 Base-Backbone interact. energy: -0.421 local terms energy: -184.535435 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -58.324 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: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -608.121035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.121035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.748615 (E_RNA) where: Base-Base interactions energy: -426.595 where: short stacking energy: -186.498 Base-Backbone interact. energy: -0.290 local terms energy: -181.863844 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -598.780330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.780330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.382230 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -172.131 Base-Backbone interact. energy: -1.402 local terms energy: -170.165337 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -53.309 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -581.600085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.909742 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.006 local terms energy: -178.294595 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -576.469984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.469984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.478260 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -179.119 Base-Backbone interact. energy: -0.636 local terms energy: -157.888295 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -570.321945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.321945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.925994 (E_RNA) where: Base-Base interactions energy: -405.795 where: short stacking energy: -176.649 Base-Backbone interact. energy: -0.588 local terms energy: -165.542665 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -51.515 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: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -514.629799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.629799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.954122 (E_RNA) where: Base-Base interactions energy: -356.631 where: short stacking energy: -146.984 Base-Backbone interact. energy: -0.697 local terms energy: -157.625987 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -505.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.405867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.900501 (E_RNA) where: Base-Base interactions energy: -363.197 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.143 local terms energy: -143.560822 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -506.968455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.968455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.307562 (E_RNA) where: Base-Base interactions energy: -363.735 where: short stacking energy: -143.037 Base-Backbone interact. energy: -0.005 local terms energy: -144.567414 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -622.293490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.293490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.532401 (E_RNA) where: Base-Base interactions energy: -438.796 where: short stacking energy: -189.153 Base-Backbone interact. energy: -0.962 local terms energy: -184.774795 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -614.037490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.037490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.550004 (E_RNA) where: Base-Base interactions energy: -432.056 where: short stacking energy: -191.056 Base-Backbone interact. energy: -0.781 local terms energy: -182.713001 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -56.755 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: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -608.398875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.398875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.725596 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -189.666 Base-Backbone interact. energy: -0.483 local terms energy: -175.701015 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -54.966 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: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -602.195828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.195828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.684820 (E_RNA) where: Base-Base interactions energy: -429.500 where: short stacking energy: -185.118 Base-Backbone interact. energy: 2.153 local terms energy: -177.337367 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -56.593 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: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -591.657195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.449289 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -172.556 Base-Backbone interact. energy: -1.042 local terms energy: -181.921454 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -57.509 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -576.633132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.633132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.581134 (E_RNA) where: Base-Base interactions energy: -392.704 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.252 local terms energy: -186.624542 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -55.277 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: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -553.481571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.481571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.597569 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.261 local terms energy: -155.780655 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -549.070109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.070109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.524058 (E_RNA) where: Base-Base interactions energy: -397.413 where: short stacking energy: -171.961 Base-Backbone interact. energy: -1.148 local terms energy: -152.962897 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -543.502963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.601746 (E_RNA) where: Base-Base interactions energy: -401.734 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.665 local terms energy: -143.202535 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -482.086745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.086745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.505927 (E_RNA) where: Base-Base interactions energy: -350.848 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.479 local terms energy: -132.179528 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -624.105952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.105952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.181522 (E_RNA) where: Base-Base interactions energy: -447.870 where: short stacking energy: -194.651 Base-Backbone interact. energy: -0.342 local terms energy: -176.969940 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -614.574482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.574482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.806346 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -176.986 Base-Backbone interact. energy: -0.283 local terms energy: -183.834552 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -53.947 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: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -605.800045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.800045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.550937 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -178.543 Base-Backbone interact. energy: -0.609 local terms energy: -185.361164 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 2.751 (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: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -606.367859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.367859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.684982 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -176.894 Base-Backbone interact. energy: -2.121 local terms energy: -186.571999 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -58.241 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: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -591.548150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.062489 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -182.728 Base-Backbone interact. energy: -1.049 local terms energy: -164.792209 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -58.082 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -560.517084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.517084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.971009 (E_RNA) where: Base-Base interactions energy: -396.245 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.728 local terms energy: -164.997740 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -51.696 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: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -567.979187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.979187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.156105 (E_RNA) where: Base-Base interactions energy: -416.559 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.754 local terms energy: -151.843254 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -52.947 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: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -549.356988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.356988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776655 (E_RNA) where: Base-Base interactions energy: -383.650 where: short stacking energy: -174.630 Base-Backbone interact. energy: 0.208 local terms energy: -167.334792 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -53.547 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: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -545.474699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.474699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.094908 (E_RNA) where: Base-Base interactions energy: -391.625 where: short stacking energy: -157.880 Base-Backbone interact. energy: 1.437 local terms energy: -156.907064 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -44.525 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: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -501.242849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.242849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.536311 (E_RNA) where: Base-Base interactions energy: -375.719 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.288 local terms energy: -128.529146 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -619.811137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.811137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.487880 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -184.672 Base-Backbone interact. energy: -0.837 local terms energy: -185.572660 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -610.527877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.527877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.335071 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -192.700 Base-Backbone interact. energy: -0.795 local terms energy: -177.040488 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -55.945 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -609.641125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.641125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.459808 (E_RNA) where: Base-Base interactions energy: -424.158 where: short stacking energy: -186.251 Base-Backbone interact. energy: -0.231 local terms energy: -187.071554 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -58.161 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: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -601.366419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.366419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.087232 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -181.560 Base-Backbone interact. energy: -0.009 local terms energy: -183.568035 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -54.786 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: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -599.136168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.136168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.097898 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -179.376 Base-Backbone interact. energy: -0.712 local terms energy: -181.541997 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -52.620 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: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -568.673895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.330261 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.017 local terms energy: -172.081649 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -565.380167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.167679 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -176.645 Base-Backbone interact. energy: -0.312 local terms energy: -155.969123 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -52.830 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: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -545.786614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.786614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.871976 (E_RNA) where: Base-Base interactions energy: -388.411 where: short stacking energy: -163.270 Base-Backbone interact. energy: 2.855 local terms energy: -162.316360 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -54.009 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -540.786165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.786165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.379591 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.705 local terms energy: -163.856451 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -518.305653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.305653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.134869 (E_RNA) where: Base-Base interactions energy: -380.325 where: short stacking energy: -155.471 Base-Backbone interact. energy: 3.126 local terms energy: -142.935839 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -627.219366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.219366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.299960 (E_RNA) where: Base-Base interactions energy: -440.188 where: short stacking energy: -192.426 Base-Backbone interact. energy: -0.955 local terms energy: -188.157198 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -53.192 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: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -624.343583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.343583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.353038 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -190.878 Base-Backbone interact. energy: -1.428 local terms energy: -189.361637 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -56.690 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: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -596.458773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.458773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144981 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -180.412 Base-Backbone interact. energy: -1.340 local terms energy: -180.114205 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -56.831 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: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -600.936965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.936965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.138159 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -177.337 Base-Backbone interact. energy: -0.244 local terms energy: -164.548525 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -596.797303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.797303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.318972 (E_RNA) where: Base-Base interactions energy: -420.670 where: short stacking energy: -189.571 Base-Backbone interact. energy: -0.581 local terms energy: -178.068561 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -575.998466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.998466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.839289 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -165.682 Base-Backbone interact. energy: -1.575 local terms energy: -174.950473 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -57.632 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: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -569.258453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.258453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.238830 (E_RNA) where: Base-Base interactions energy: -394.013 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.287 local terms energy: -176.939029 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -558.936570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.936570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.814318 (E_RNA) where: Base-Base interactions energy: -399.023 where: short stacking energy: -170.530 Base-Backbone interact. energy: 0.690 local terms energy: -161.482134 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -538.262882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.262882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.354186 (E_RNA) where: Base-Base interactions energy: -368.892 where: short stacking energy: -161.383 Base-Backbone interact. energy: -1.315 local terms energy: -169.147086 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -494.261894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.261894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.324810 (E_RNA) where: Base-Base interactions energy: -373.937 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.374 local terms energy: -122.013745 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -6.838 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -42.234 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: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -628.017531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.017531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.669416 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -187.296 Base-Backbone interact. energy: -1.149 local terms energy: -195.421084 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -58.552 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -613.652788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.652788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.203854 (E_RNA) where: Base-Base interactions energy: -435.570 where: short stacking energy: -179.831 Base-Backbone interact. energy: -0.223 local terms energy: -179.411147 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -606.102279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.102279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.850341 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -184.267 Base-Backbone interact. energy: 1.175 local terms energy: -182.550895 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -56.248 Dist. restrs. and SS energy: 1.748 (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: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -593.967709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.967709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.380208 (E_RNA) where: Base-Base interactions energy: -418.851 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.018 local terms energy: -177.510535 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -54.403 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: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -591.531113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.531113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.512789 (E_RNA) where: Base-Base interactions energy: -414.696 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.442 local terms energy: -178.374135 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -53.253 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: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -589.568310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.568310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807897 (E_RNA) where: Base-Base interactions energy: -408.824 where: short stacking energy: -180.971 Base-Backbone interact. energy: -0.671 local terms energy: -182.313137 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -549.528819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.528819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.923649 (E_RNA) where: Base-Base interactions energy: -380.387 where: short stacking energy: -174.132 Base-Backbone interact. energy: -0.345 local terms energy: -175.191749 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -565.480474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.480474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.610465 (E_RNA) where: Base-Base interactions energy: -398.559 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.356 local terms energy: -167.695147 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.348 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: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -536.871378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.871378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.062767 (E_RNA) where: Base-Base interactions energy: -387.467 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.259 local terms energy: -151.337302 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -51.975 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: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -505.503318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.503318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.009312 (E_RNA) where: Base-Base interactions energy: -364.915 where: short stacking energy: -140.175 Base-Backbone interact. energy: -0.671 local terms energy: -142.423516 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -625.049041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.049041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.470008 (E_RNA) where: Base-Base interactions energy: -450.903 where: short stacking energy: -188.037 Base-Backbone interact. energy: -0.877 local terms energy: -174.690416 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -622.068062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.068062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.565769 (E_RNA) where: Base-Base interactions energy: -433.001 where: short stacking energy: -184.214 Base-Backbone interact. energy: -0.298 local terms energy: -191.267172 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -608.286118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.286118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.516903 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -187.607 Base-Backbone interact. energy: -0.057 local terms energy: -174.038333 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -605.078843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.766579 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -180.379 Base-Backbone interact. energy: -0.363 local terms energy: -179.089997 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -57.587 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -595.164766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.164766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874574 (E_RNA) where: Base-Base interactions energy: -416.973 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.384 local terms energy: -178.517548 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -54.767 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -580.693418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.693418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.514303 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -175.348 Base-Backbone interact. energy: -0.830 local terms energy: -166.545352 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -54.822 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -556.802367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.802367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.791753 (E_RNA) where: Base-Base interactions energy: -388.877 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.622 local terms energy: -168.292221 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -530.071300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.071300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.341582 (E_RNA) where: Base-Base interactions energy: -382.571 where: short stacking energy: -178.483 Base-Backbone interact. energy: -1.004 local terms energy: -147.766648 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: 1.270 (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: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -546.883102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.883102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.322824 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -174.311 Base-Backbone interact. energy: 1.165 local terms energy: -162.769573 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -54.797 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: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -510.519405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.519405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.751211 (E_RNA) where: Base-Base interactions energy: -375.480 where: short stacking energy: -155.398 Base-Backbone interact. energy: -1.669 local terms energy: -135.602663 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -52.082 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) out arg RESULTS//1/klopp-4ad26509_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -629.883367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.883367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.757212 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -195.552 Base-Backbone interact. energy: -1.023 local terms energy: -187.250174 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -60.109 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: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -609.498857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.498857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.629638 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -195.398 Base-Backbone interact. energy: -0.967 local terms energy: -183.957149 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -607.176361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.176361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.675335 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -181.948 Base-Backbone interact. energy: -0.157 local terms energy: -183.512135 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -57.254 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -607.224850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.224850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.624861 (E_RNA) where: Base-Base interactions energy: -433.325 where: short stacking energy: -180.232 Base-Backbone interact. energy: -0.109 local terms energy: -176.191150 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -574.809992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.809992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.815029 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.515 local terms energy: -163.686701 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -584.095021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200637 (E_RNA) where: Base-Base interactions energy: -412.999 where: short stacking energy: -168.538 Base-Backbone interact. energy: -1.457 local terms energy: -171.744584 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -543.768556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.768556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.540019 (E_RNA) where: Base-Base interactions energy: -380.656 where: short stacking energy: -152.051 Base-Backbone interact. energy: -1.386 local terms energy: -163.498064 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -53.467 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: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -529.891750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.891750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.571384 (E_RNA) where: Base-Base interactions energy: -376.661 where: short stacking energy: -163.456 Base-Backbone interact. energy: 3.574 local terms energy: -158.485172 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -531.375936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.375936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.519485 (E_RNA) where: Base-Base interactions energy: -384.590 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.136 local terms energy: -149.794287 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -521.564546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.564546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.678302 (E_RNA) where: Base-Base interactions energy: -367.371 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.937 local terms energy: -153.369994 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -626.312504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.312504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.437052 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -192.930 Base-Backbone interact. energy: -0.206 local terms energy: -191.143147 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -57.864 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: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -620.539008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.539008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.550531 (E_RNA) where: Base-Base interactions energy: -442.670 where: short stacking energy: -193.246 Base-Backbone interact. energy: -1.310 local terms energy: -179.571042 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -583.937903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.937903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.980803 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -176.200 Base-Backbone interact. energy: -1.230 local terms energy: -177.540049 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -54.157 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -571.511054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.511054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.580368 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -177.820 Base-Backbone interact. energy: -0.494 local terms energy: -163.717762 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -590.884156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.884156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894411 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -177.776 Base-Backbone interact. energy: -0.250 local terms energy: -172.022405 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -53.845 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -571.570449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.570449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.203348 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.799 local terms energy: -156.720019 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -55.976 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -577.711395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.711395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.898206 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -186.627 Base-Backbone interact. energy: -0.351 local terms energy: -170.948670 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -530.559547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.559547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.866066 (E_RNA) where: Base-Base interactions energy: -378.462 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.395 local terms energy: -152.008930 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -543.134098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.134098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.820584 (E_RNA) where: Base-Base interactions energy: -384.568 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.603 local terms energy: -159.649752 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -52.084 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: 501 Temperature: 1.350000 Total energy: -528.758157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.758157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.084381 (E_RNA) where: Base-Base interactions energy: -373.880 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.585 local terms energy: -156.620005 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 19792429 moves confirmed later: 20870704 all moves confirmed: 40663133 percent of confirmed moves: 5.082892 current total energy: -567.471281 recalc. total energy: -567.471281 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 19806074 moves confirmed later: 20884182 all moves confirmed: 40690256 percent of confirmed moves: 5.086282 current total energy: -566.636004 recalc. total energy: -566.636004 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 20900391 moves confirmed later: 22288077 all moves confirmed: 43188468 percent of confirmed moves: 5.398559 current total energy: -538.562656 recalc. total energy: -538.562656 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 19211664 moves confirmed later: 20124147 all moves confirmed: 39335811 percent of confirmed moves: 4.916976 current total energy: -508.201643 recalc. total energy: -508.201643 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 19772123 moves confirmed later: 20817604 all moves confirmed: 40589727 percent of confirmed moves: 5.073716 current total energy: -527.446344 recalc. total energy: -527.446344 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 20838990 moves confirmed later: 22182447 all moves confirmed: 43021437 percent of confirmed moves: 5.377680 current total energy: -509.200574 recalc. total energy: -509.200574 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 20488396 moves confirmed later: 21690429 all moves confirmed: 42178825 percent of confirmed moves: 5.272353 current total energy: -527.035658 recalc. total energy: -527.035658 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 20842399 moves confirmed later: 22185284 all moves confirmed: 43027683 percent of confirmed moves: 5.378460 current total energy: -452.814010 recalc. total energy: -452.814010 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 20252216 moves confirmed later: 21475713 all moves confirmed: 41727929 percent of confirmed moves: 5.215991 current total energy: -442.151557 recalc. total energy: -442.151557 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 20909674 moves confirmed later: 22311809 all moves confirmed: 43221483 percent of confirmed moves: 5.402685 current total energy: -407.951836 recalc. total energy: -407.951836 Time of doing 8000000 iterations: 7384.355 seconds